MARCO D'ABRAMO

Associate professor

email: marco.dabramo@uniroma1.it
phone: 06 4969 3263
building: CU014
room: 373

Marco D'Abramo was born in Rome in 1976. He received his Master Degree in Chemistry in 2003 and his PhD in Chemical Sciences in 2007 with a thesis entitled "Statistical mechanical modelling of complex systems: thermodynamics and electronic properties". He spent two years as a postdoctoral fellow in Barcelona (Universidad de Barcelona and Institute of Research in Biomedicine) in the group of Modesto Orozco. He moved to Madrid (Spanish National Cancer Research Center) in 2010. From 2013 to 2014 was Head of the Computational Unit @ CINECA (Italy). In 2014 he obtained a tenure-track position at the Chemistry Dept. of Sapienza University of Rome, where in April, 2017 he became Associate Professor in Physical Chemistry. Marco D'Abramo is co-author of about 55 publications in international peer-reviewed journals and he has several international collaborations with theoretical and experimental scientists in the Physical Chemistry and Biophysics field of research.

Research products

11573/1706162 - 2024 - Modeling the temperature dependence of the fluorescence properties of Indole in aqueous solution

Chen, Cheng Giuseppe; Amadei, Andrea; D’Abramo, Marco - 01a Articolo in rivista

paper: SPECTROCHIMICA ACTA. PART A, MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (Elsevier Science Limited:Oxford Fulfillment Center, PO Box 800, Kidlington Oxford OX5 1DX United Kingdom:011 44 1865 843000, 011 44 1865 843699, EMAIL: asianfo@elsevier.com, tcb@elsevier.co.UK, INTERNET: http://www.elsevier.com, http://www.elsevier.com/locate/shpsa/, Fax: 011 44 1865 843010) pp. 1-9 - issn: 1386-1425 - wos: (0) - scopus: 2-s2.0-85186699403 (0)

11573/1706159 - 2024 - A partial human LCK defect causes a T cell immunodeficiency with intestinal inflammation

Lui, Victor G.; Hoenig, Manfred; Cabrera-Martinez, Berenice; Baxter, Ryan M.; Garcia-Perez, Josselyn E.; Bailey, Olivia; Acharya, Atanu; Lundquist, Karl; Capera, Jesusa; Matusewicz, Paul; Hartl, Frederike A.; D’Abramo, Marco; Alba, Josephine; Jacobsen, Eva-Maria; Niewolik, Doris; Lorenz, Myriam; Pannicke, Ulrich; Schulz, Ansgar S.; Debatin, Klaus-Michael; Schamel, Wolfgang W.; Minguet, Susana; Gumbart, James C.; Dustin, Michael L.; Cambier, John C.; Schwarz, Klaus; Hsieh, Elena W. Y. - 01a Articolo in rivista

paper: JOURNAL OF EXPERIMENTAL MEDICINE (Rockefeller University Press:1114 First Avenue, Fourth Floor:New York, NY 10021:(212)327-8572, EMAIL: rupcd@rockvax.rockefeller.edu, INTERNET: http://www.rockefeller.edu/rupress, Fax: (212)327-7944) pp. - - issn: 0022-1007 - wos: WOS:001113145600001 (1) - scopus: 2-s2.0-85176892386 (1)

11573/1688686 - 2023 - Unveiling the excited state dynamics of Indole in solution

Chen, C. G.; Giustini, M.; D'abramo, M.; Amadei, A. - 01a Articolo in rivista

paper: JOURNAL OF CHEMICAL THEORY AND COMPUTATION (Washington, D.C. : American Chemical Society, 2005-) pp. 4114-4124 - issn: 1549-9618 - wos: WOS:001011505600001 (1) - scopus: 2-s2.0-85164285445 (2)

11573/1684343 - 2023 - A study of cyanidin/alginate complexation: influence of pH in assembly and chiral properties

Chotechuang, Nattida; Di Gianvincenzo, Paolo; Chen, Cheng Giuseppe; Nardi, Alessandro Nicola; Padró, Daniel; Boonla, Chanchai; Ortore, Maria Grazia; D' Abramo, Marco; Moya, Sergio E - 01a Articolo in rivista

paper: CARBOHYDRATE POLYMERS (Elsevier Science Limited:Oxford Fulfillment Center, PO Box 800, Kidlington Oxford OX5 1DX United Kingdom:011 44 1865 843000, 011 44 1865 843699, EMAIL: asianfo@elsevier.com, tcb@elsevier.co.UK, INTERNET: http://www.elsevier.com, http://www.elsevier.com/locate/shpsa/, Fax: 011 44 1865 843010) pp. 1-9 - issn: 0144-8617 - wos: WOS:001001292200001 (1) - scopus: 2-s2.0-85158845434 (1)

11573/1678126 - 2023 - P1 push-pull dye as a case study in QM/MM theoretical characterization for dye-sensitized solar cell organic chromophores**

D'annibale, V.; Chen, C. G.; Bonomo, M.; Dini, D.; D'abramo, M. - 01a Articolo in rivista

paper: CHEMISTRYSELECT (John Wiley & Sons, Inc) pp. - - issn: 2365-6549 - wos: WOS:000962465000001 (1) - scopus: 2-s2.0-85152012814 (2)

11573/1693390 - 2023 - Molecular Modeling of the Deamidation Reaction in Solution: A Theoretical-Computational Study

De Sciscio, Maria Laura; Nardi, Alessandro Nicola; Centola, Fabio; Rossi, Mara; Guarnera, Enrico; D'abramo, Marco - 01a Articolo in rivista

paper: THE JOURNAL OF PHYSICAL CHEMISTRY. B (Columbus, OH : American Chemical Society, 1997-) pp. 9550-9559 - issn: 1520-5207 - wos: WOS:001098413700001 (0) - scopus: 2-s2.0-85176509378 (0)

11573/1665426 - 2023 - Effect of salts on the conformational dynamics of the Cytochrome P450 OleP

De Sciscio, Maria Laura; Nardi, Alessandro Nicola; Parisi, Giacomo; Bulfaro, Giovanni; Costanzo, Antonella; Gugole, Elena; Exertier, Cécile; Freda, Ida; Savino, Carmelinda; Vallone, Beatrice; Montemiglio, Linda Celeste; D’Abramo, Marco - 01a Articolo in rivista

paper: MOLECULES (Basel: MDPI Berlin: Springer, 1996-) pp. - - issn: 1420-3049 - wos: WOS:000927697700001 (0) - scopus: 2-s2.0-85146781706 (0)

11573/1676448 - 2023 - Modelling Complex Bimolecular Reactions in a Condensed Phase: The Case of Phosphodiester Hydrolysis

Nardi, A. N.; Olivieri, A.; Amadei, A.; Salvio, R.; D'abramo, M. - 01a Articolo in rivista

paper: MOLECULES (Basel: MDPI Berlin: Springer, 1996-) pp. 2152- - issn: 1420-3049 - wos: WOS:000948158800001 (2) - scopus: 2-s2.0-85149867896 (2)

11573/1689069 - 2023 - ERAP1 and ERAP2 Haplotypes Influence Suboptimal HLA-B*27:05-Restricted Anti-Viral CD8+ T Cell Responses Cross-Reactive to Self-Epitopes

Tedeschi, V.; Paldino, G.; Alba, J.; Molteni, E.; Paladini, F.; Scrivo, R.; Congia, M.; Cauli, A.; Caccavale, R.; Paroli, M.; Di Franco, M.; Tuosto, L.; Sorrentino, R.; D'abramo, M.; Fiorillo, M. T. - 01a Articolo in rivista

paper: INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES (Basel (Matthaeustrasse 11) : Molecular Diversity Preservation International MDPI) pp. - - issn: 1661-6596 - wos: WOS:001060658200001 (0) - scopus: 2-s2.0-85170239645 (0)

11573/1660772 - 2022 - The full model of the pMHC-TCR-CD3 complex. A structural and dynamical characterization of bound and unbound states

Alba, Josephine; D'abramo, Marco - 01a Articolo in rivista

paper: CELLS (Basel: mdpi-Molecular Diversity Preservation International) pp. 1-17 - issn: 2073-4409 - wos: WOS:000777456500001 (1) - scopus: 2-s2.0-85124477872 (3)

11573/1660769 - 2022 - Atomic-Level View of the Functional Transition in Vertebrate Hemoglobins: The Case of Antarctic Fish Hbs

Balasco, Nicole; Paladino, Antonella; Graziano, Giuseppe; D'abramo, Marco; Vitagliano, Luigi - 01a Articolo in rivista

paper: JOURNAL OF CHEMICAL INFORMATION AND MODELING (AMER CHEMICAL SOC, 1155 16TH ST, NW, WASHINGTON, USA, DC, 20036) pp. 3874-3884 - issn: 1549-9596 - wos: WOS:000845996300001 (0) - scopus: 2-s2.0-85136056082 (0)

11573/1634223 - 2022 - Computational Modeling of the Thermodynamics of the Mesophilic and Thermophilic Mutants of Trp-Cage Miniprotein

Bo, L.; Milanetti, E.; Chen, C. G.; Ruocco, G.; Amadei, A.; D'abramo, M. - 01a Articolo in rivista

paper: ACS OMEGA (Washington, D.C. : American Chemical Society, 2016-) pp. 13448-13454 - issn: 2470-1343 - wos: WOS:000812716500001 (4) - scopus: 2-s2.0-85129107149 (4)

11573/1610372 - 2022 - Theoretical-computational modelling of the L-alanine CD spectrum in water

Chen, C. G.; Giustini, M.; Scipioni, A.; Amadei, A.; D'abramo, M. - 01a Articolo in rivista

paper: COMPUTATIONAL AND THEORETICAL CHEMISTRY (Amsterdam [u.a.] : Elsevier) pp. 1-7 - issn: 2210-271X - wos: WOS:000791286900005 (3) - scopus: 2-s2.0-85123010718 (4)

11573/1617322 - 2022 - Theoretical modeling of redox potentials of biomolecules

Chen, C. G.; Nardi, A. N.; Amadei, A.; D'abramo, M. - 01g Articolo di rassegna (Review)

paper: MOLECULES (Basel: MDPI Berlin: Springer, 1996-) pp. 1-27 - issn: 1420-3049 - wos: WOS:000755042400001 (7) - scopus: 2-s2.0-85124216255 (8)

11573/1643770 - 2022 - Absorption behavior of doxorubicin hydrochloride in visible region in different environments: a combined experimental and computational study

Chen, C. G.; Nardi, A. N.; Giustini, M.; D'abramo, M. - 01a Articolo in rivista

paper: PHYSICAL CHEMISTRY CHEMICAL PHYSICS (Thomas Graham House, Science Park, Cambridge: Royal Society of Chemistry) pp. 12027-12035 - issn: 1463-9076 - wos: WOS:000792835800001 (7) - scopus: 2-s2.0-85131252024 (9)

11573/1676449 - 2022 - A simplified treatment for efficiently modeling the spectral signal of vibronic transitions: application to aqueous Indole

Chen, Cheng Giuseppe; Massimiliano, Aschi; D’Abramo, Marco; Andrea, Amadei - 01a Articolo in rivista

paper: MOLECULES (Basel: MDPI Berlin: Springer, 1996-) pp. 1-19 - issn: 1420-3049 - wos: WOS:000897336300001 (2) - scopus: 2-s2.0-85143659533 (3)

11573/1664893 - 2022 - PyMM: an open-source python program for QM/MM simulations based on the perturbed matrix method

Chen, Cheng Giuseppe; Nardi, Alessandro Nicola; Amadei, Andrea; D’Abramo, Marco - 01a Articolo in rivista

paper: JOURNAL OF CHEMICAL THEORY AND COMPUTATION (Washington, D.C. : American Chemical Society, 2005-) pp. 33-41 - issn: 1549-9626 - wos: WOS:000886598100001 (4) - scopus: 2-s2.0-85142202691 (6)

11573/1670874 - 2022 - Effects of environmental and electric perturbations on the pKa of thioredoxin cysteine 35: a computational study

D'annibale, V.; Fracassi, D.; Marracino, P.; D'inzeo, G.; D'abramo, M. - 01a Articolo in rivista

paper: MOLECULES (Basel: MDPI Berlin: Springer, 1996-) pp. 6454- - issn: 1420-3049 - wos: WOS:000866949300001 (0) - scopus: 2-s2.0-85139873970 (1)

11573/1664892 - 2022 - Theoretical evaluation of sulfur-based reactions as a model for biological antioxidant defense

De Sciscio, Maria Laura; D’Annibale, Valeria; D’Abramo, Marco - 01a Articolo in rivista

paper: INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES (Basel: MDPI Center) pp. - - issn: 1422-0067 - wos: WOS:000896382800001 (2) - scopus: 2-s2.0-85143774799 (3)

11573/1657343 - 2022 - Complexation and organization of doxorubicin on polystyrene sulfonate chains: impacts on doxorubicin dimerization and quenching

Gjerde, Natalie Solfrid; Nardi, Alessandro Nicola; Chen, Cheng Giuseppe; Di Gianvincenzo, Paolo; D'abramo, Marco; Scipioni, Anita; Galantini, Luciano; Moya, Sergio E; Giustini, Mauro - 01a Articolo in rivista

paper: PHYSICAL CHEMISTRY CHEMICAL PHYSICS ([London, England] : Royal Society of Chemistry, 1999-) pp. 25990-25998 - issn: 1463-9084 - wos: WOS:000870311900001 (2) - scopus: 2-s2.0-85141742847 (2)

11573/1600228 - 2022 - Electric-driven membrane poration. A rationale for water role in the kinetics of pore formation

Marracino, P.; Caramazza, L.; Montagna, M.; Ghahri, R.; D'abramo, M.; Liberti, M.; Apollonio, F. - 01a Articolo in rivista

paper: BIOELECTROCHEMISTRY (Tokyo; New York; Amsterdam: Elsevier) pp. 1-11 - issn: 1567-5394 - wos: WOS:000722127300002 (7) - scopus: 2-s2.0-85119050481 (8)

11573/1607625 - 2022 - Point mutations at a key site alter the cytochrome P450 oleP structural dynamics

Montemiglio, L. C.; Gugole, E.; Freda, I.; Exertier, C.; D'auria, L.; Chen, C. G.; Nardi, A. N.; Cerutti, G.; Parisi, G.; D'abramo, M.; Savino, C.; Vallone, B. - 01a Articolo in rivista

paper: BIOMOLECULES (Basel: MDPI) pp. 55- - issn: 2218-273X - wos: WOS:000747839400001 (4) - scopus: 2-s2.0-85122022030 (4)

11573/1670471 - 2022 - Modeling Charge Transfer Reactions by Hopping between Electronic Ground State Minima: Application to Hole Transfer between DNA Bases

Nardi, Alessandro Nicola; D'abramo, Marco; Amadei, Andrea - 01a Articolo in rivista

paper: MOLECULES (Basel: MDPI Berlin: Springer, 1996-) pp. 7408- - issn: 1420-3049 - wos: WOS:000881491800001 (1) - scopus: 2-s2.0-85141586206 (2)

11573/1660770 - 2022 - Rationalizing Sequence and Conformational Effects on the Guanine Oxidation in Different DNA Conformations

Nardi, Alessandro Nicola; Olivieri, Alessio; D'abramo, Marco - 01a Articolo in rivista

paper: JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL (American Chemical Society, Washington, D.C.) pp. 5017-5023 - issn: 1520-6106 - wos: WOS:000829595200001 (5) - scopus: 2-s2.0-85133129705 (5)

11573/1667891 - 2022 - Role of the membrane anchor in the regulation of Lck activity

Porciello, Nicla; Cipria, Deborah; Masi, Giulia; Lanz, Anna-Lisa; Milanetti, Edoardo; Grottesi, Alessandro; Howie, Duncan; Cobbold, Steve P; Schermelleh, Lothar; He, Hai-Tao; D'abramo, Marco; Destainville, Nicolas; Acuto, Oreste; Nika, Konstantina - 01a Articolo in rivista

paper: JOURNAL OF BIOLOGICAL CHEMISTRY (Bethesda, Md. : American Society for Biochemistry and Molecular Biology) pp. - - issn: 1083-351X - wos: WOS:000897612800003 (2) - scopus: 2-s2.0-85143763498 (2)

11573/1640618 - 2022 - Bioderived, chiral and stable 1-dimensional light-responsive nanostructures: interconversion between tubules and twisted ribbons

Santilli, A.; Lapi, A.; Cautela, J.; D'abramo, M.; Giuseppe Chen, C.; Del Giudice, A.; Sennato, S.; Belic, D.; Hugo Soto Tellini, V.; Schillen, K.; Di Gregorio, M. C.; Galantini, L. - 01a Articolo in rivista

paper: JOURNAL OF COLLOID AND INTERFACE SCIENCE (San Diego: Elsevier Drive:Orlando, FL: Academic Press Incorporated) pp. 723-734 - issn: 0021-9797 - wos: WOS:000807198900001 (1) - scopus: 2-s2.0-85130845342 (2)

11573/1564339 - 2021 - Modelling the activation pathways in full-length Src kinase

Alba, Josephine; Montagna, Maria; D’Abramo, Marco - 01a Articolo in rivista

paper: BIOPHYSICA (Basel: MDPI AG) pp. 238-248 - issn: 2673-4125 - wos: (0) - scopus: 2-s2.0-85120987393 (2)

11573/1573768 - 2021 - Quaternary structure transitions of human hemoglobin. An atomic-level view of the functional intermediate states

Balasco, N.; Alba, J.; D'abramo, M.; Vitagliano, L. - 01a Articolo in rivista

paper: JOURNAL OF CHEMICAL INFORMATION AND MODELING (AMER CHEMICAL SOC, 1155 16TH ST, NW, WASHINGTON, USA, DC, 20036) pp. 3988-3999 - issn: 1549-9596 - wos: WOS:000688241800024 (3) - scopus: 2-s2.0-85113992237 (3)

11573/1564337 - 2021 - Exploiting Reaction-Diffusion Conditions to Trigger Pathway Complexity in the Growth of a MOF

Calvo Galve, N.; Abrishamkar, A.; Sorrenti, A.; Di Rienzo, L.; Satta, M.; D'abramo, M.; Coronado, E.; De Mello, A. J.; Minguez Espallargas, G.; Puigmarti-Luis, J. - 01a Articolo in rivista

paper: ANGEWANDTE CHEMIE. INTERNATIONAL EDITION (Wiley-VCH Verlag GmBH:PO Box 101161, D 69451 Weinheim Germany:011 49 6201 606147, EMAIL: service@wiley-vch.de, INTERNET: http://www.wiley-vch.de, Fax: 011 49 6201 606328) pp. 15920-15927 - issn: 1433-7851 - wos: WOS:000651915500001 (16) - scopus: 2-s2.0-85106265291 (20)

11573/1610374 - 2021 - Theoretical characterization of the reduction potentials of nucleic acids in solution

D'annibale, V.; Nardi, A. N.; Amadei, A.; D'abramo, M. - 01a Articolo in rivista

paper: JOURNAL OF CHEMICAL THEORY AND COMPUTATION (Washington, D.C. : American Chemical Society, 2005-) pp. 1301-1307 - issn: 1549-9618 - wos: WOS:000629135700003 (14) - scopus: 2-s2.0-85101804136 (13)

11573/1474914 - 2021 - Insights into the interaction mechanism of DTP3 with MKK7 by using STD-NMR and computational approaches

Sandomenico, Annamaria; Di Rienzo, Lorenzo; Calvanese, Luisa; Iaccarino, Emanuela; D'auria, Gabriella; Falcigno, Lucia; Chambery, Angela; Russo, Rosita; Franzoso, Guido; Tornatore, Laura; D'abramo, Marco; Ruvo, Menotti; Milanetti, Edoardo; Raimondo, Domenico - 01a Articolo in rivista

paper: BIOMEDICINES (Basel : MDPI) pp. - - issn: 2227-9059 - wos: WOS:000609863700001 (9) - scopus: 2-s2.0-85099538295 (8)

11573/1448869 - 2020 - Molecular dynamics simulations reveal canonical conformations in different pMHC/TCR interactions

Alba, J.; Di Rienzo, Lorenzo; Milanetti, E.; Acuto, O.; D'abramo, M. - 01a Articolo in rivista

paper: CELLS (Basel: mdpi-Molecular Diversity Preservation International) pp. 1-15 - issn: 2073-4409 - wos: WOS:000535559500153 (13) - scopus: 2-s2.0-85083406393 (16)

11573/1341758 - 2020 - C-12 vs C-3 substituted bile salts: an example of the effects of substituent position and orientation on the self-assembly of steroid surfactant isomers

Cautela, Jacopo; Severoni, Emilia; Redondo-Gómez, Carlos; Di Gregorio, Maria Chiara; Del Giudice, Alessandra; Sennato, Simona; Angelini, Roberta; D'abramo, Marco; Schillén, Karin; Galantini, Luciano - 01a Articolo in rivista

paper: COLLOIDS AND SURFACES. B, BIOINTERFACES (Elsevier BV:PO Box 211, 1000 AE Amsterdam Netherlands:011 31 20 4853757, 011 31 20 4853642, 011 31 20 4853641, EMAIL: nlinfo-f@elsevier.nl, INTERNET: http://www.elsevier.nl, Fax: 011 31 20 4853598) pp. - - issn: 0927-7765 - wos: WOS:000504505300030 (5) - scopus: 2-s2.0-85074417041 (5)

11573/1392370 - 2020 - Quantitative characterization of binding pockets and binding complementarity by means of Zernike descriptors

Di Rienzo, Lorenzo; Milanetti, Edoardo; Alba, Josephine; D’Abramo, Marco - 01a Articolo in rivista

paper: JOURNAL OF CHEMICAL INFORMATION AND MODELING (AMER CHEMICAL SOC, 1155 16TH ST, NW, WASHINGTON, USA, DC, 20036) pp. 1390-1398 - issn: 1549-9596 - wos: WOS:000526390800030 (13) - scopus: 2-s2.0-85080961954 (12)

11573/1610376 - 2020 - Conformational mobility and efficiency in supramolecular catalysis. A computational approach to evaluate the performances of enzyme mimics

Salvio, R.; D'abramo, M. - 01a Articolo in rivista

paper: EUROPEAN JOURNAL OF ORGANIC CHEMISTRY (Wiley-VCH Verlag GmBH:PO Box 101161, D 69451 Weinheim Germany:011 49 6201 606147, EMAIL: service@wiley-vch.de, INTERNET: http://www.wiley-vch.de, Fax: 011 49 6201 606328) pp. 6004-6011 - issn: 1434-193X - wos: WOS:000572185300001 (6) - scopus: 2-s2.0-85091375228 (9)

11573/1608670 - 2020 - DNA cleavage by endonuclease I-DmoI. A QM/MM study and comparison with experimental data provide indications on the environmental effects

Segreto, G. E.; Alba, J.; Salvio, R.; D'abramo, M. - 01a Articolo in rivista

paper: THEORETICAL CHEMISTRY ACCOUNTS (Springer Verlag Germany:Tiergartenstrasse 17, D 69121 Heidelberg Germany:011 49 6221 3450, EMAIL: g.braun@springer.de, INTERNET: http://www.springer.de, Fax: 011 49 6221 345229) pp. 1-7 - issn: 1432-881X - wos: WOS:000520705100001 (6) - scopus: 2-s2.0-85081994675 (8)

11573/1309425 - 2019 - On the activation and deactivation pathways of the Lck kinase domain: a computational study

Alba, Josephine; Milanetti, Edoardo; D'abramo, Marco - 01a Articolo in rivista

paper: JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (-SPRINGER, VAN GODEWIJCKSTRAAT 30, DORDRECHT, NETHERLANDS, 3311 GZ -Kluwer Academic Publishers:Journals Department, PO Box 322, 3300 AH Dordrecht Netherlands:011 31 78 6576050, EMAIL: frontoffice@wkap.nl, kluweronline@wkap.nl, INTERNET: http://www.kluwerlaw.com, Fax: 011 31 78 6576254) pp. 597-603 - issn: 0920-654X - wos: WOS:000470674900004 (5) - scopus: 2-s2.0-85065700045 (6)

11573/1347401 - 2019 - Theoretical-computational modelling of the temperature dependence of the folding-unfolding thermodynamics and kinetics: the case of a trp-cage

D'abramo, M.; Del Galdo, S.; Amadei, A. - 01a Articolo in rivista

paper: PHYSICAL CHEMISTRY CHEMICAL PHYSICS (Thomas Graham House, Science Park, Cambridge: Royal Society of Chemistry) pp. 23162-23168 - issn: 1463-9076 - wos: WOS:000492992600048 (4) - scopus: 2-s2.0-85074117631 (5)

11573/1309402 - 2019 - Evolutionary modes in protein observable space: the case of Thioredoxins

Del Galdo, Sara; Alba, Josephine; Amadei, Andrea; D’Abramo, Marco - 01a Articolo in rivista

paper: JOURNAL OF MOLECULAR EVOLUTION (Springer-Verlag New York Incorporated:175 Fifth Avenue:New York, NY 10010:(212)460-1500, EMAIL: orders@springer-ny.com, INTERNET: http://www.springer-ny.com, Fax: (212)533-3503) pp. 175-183 - issn: 0022-2844 - wos: WOS:000477614300004 (1) - scopus: 2-s2.0-85066326810 (1)

11573/1309420 - 2019 - Investigating the oxidative refolding mechanism of Cripto-1 CFC domain

Iaccarino, Emanuela; Sandomenico, Annamaria; Corvino, Giusy; Focà, Giuseppina; Severino, Valeria; Russo, Rosita; Caporale, Andrea; Raimondo, Domenico; D'abramo, Marco; Alba, Josephine; Chambery, Angela; Ruvo, Menotti - 01a Articolo in rivista

paper: INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES (-Attuale :ELSEVIER SCIENCE BV, PO BOX 211, AMSTERDAM, NETHERLANDS, 1000 AE -Butterworth Heinemann Publishers:Linacre House Jordan Hill, Oxford OX2 8DP United Kingdom:011 44 1865 314569, EMAIL: bhmarketing@repp.co.uk, INTERNET: http://www.laxtonsprices.co.uk, Fax: 011 44 1865 314569) pp. 1179-1189 - issn: 0141-8130 - wos: WOS:000484644100125 (1) - scopus: 2-s2.0-85068842033 (1)

11573/1277998 - 2019 - The self-association equilibria of doxorubicin at high concentration and ionic strength characterized by fluorescence spectroscopy and molecular dynamics simulations

Tasca, Elisamaria; Alba, Josephine; Galantini, Luciano; D’Abramo, Marco; Giuliani, Anna Maria; Amadei, Andrea; Palazzo, Gerardo; Giustini, Mauro - 01a Articolo in rivista

paper: COLLOIDS AND SURFACES. A, PHYSICOCHEMICAL AND ENGINEERING ASPECTS (Elsevier BV:PO Box 211, 1000 AE Amsterdam Netherlands:011 31 20 4853757, 011 31 20 4853642, 011 31 20 4853641, EMAIL: nlinfo-f@elsevier.nl, INTERNET: http://www.elsevier.nl, Fax: 011 31 20 4853598) pp. 517-522 - issn: 0927-7757 - wos: WOS:000477008000059 (15) - scopus: 2-s2.0-85067798736 (17)

11573/1296436 - 2019 - Unusual placement of an EBV Epitope into the groove of the ankylosing spondylitis-associated HLA-B27 allele allows CD8+ T cell activation

Tedeschi, Valentina; Alba, Josephine; Paladini, Fabiana; Paroli, Marino; Cauli, Alberto; Mathieu, Alessandro; Sorrentino, Rosa; D'abramo, Marco; Fiorillo, Maria Teresa - 01a Articolo in rivista

paper: CELLS (Basel: mdpi-Molecular Diversity Preservation International) pp. - - issn: 2073-4409 - wos: WOS:000475309200060 (8) - scopus: 2-s2.0-85080953471 (10)

11573/1010652 - 2018 - Density discriminates between thermophilic and mesophilic proteins

Amadei, Andrea; Del Galdo, Sara; D'abramo, Marco - 01a Articolo in rivista

paper: JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (Guilderland, NY: Adenine Press) pp. 3265-3273 - issn: 0739-1102 - wos: WOS:000451749300020 (8) - scopus: 2-s2.0-85031420023 (10)

11573/1203039 - 2018 - Characterization of the catalytic flexible loop in the dihydroorotase domain of the human multi-enzymatic protein CAD

Del Caño-Ochoa, Francisco; Grande-García, Araceli; Reverte-López, María; D'abramo, Marco; Ramón-Maiques, Santiago - 01a Articolo in rivista

paper: THE JOURNAL OF BIOLOGICAL CHEMISTRY (American Society for Biochemistry and Molecular Biology:9650 Rockville Pike:Bethesda, MD 20814:(301)530-7145, EMAIL: asbmb@asbmb.faseb.org, INTERNET: http://www.faseb.org/asbmb, Fax: (301)571-1824) pp. 18903-18913 - issn: 0021-9258 - wos: WOS:000458467400008 (16) - scopus: 2-s2.0-85058149360 (17)

11573/1100475 - 2018 - 2‐(Hydroxyimino)aldehydes: photochemical and physico‐chemical properties of a versatile functional group for monomer design

Gentili, Patrizia; Nardi, Martina; Antignano, Irene; Cambise, Paolo; D'abramo, Marco; D'acunzo, Francesca; Pinna, Alessandro; Ussia, Emanuele - 01a Articolo in rivista

paper: CHEMISTRY (Weinheim: Wiley-VCH-Verl..) pp. 7683-7694 - issn: 1521-3765 - wos: WOS:000434089500017 (5) - scopus: 2-s2.0-85048040565 (5)

11573/1068026 - 2018 - Fluorescence and computational studies of thymidine phosphorylase affinity toward lipidated 5-FU derivatives

Lettieri, R.; D'abramo, M.; Stella, L.; La Bella, A.; Leonelli, F.; Giansanti, L.; Venanzi, M.; Gatto, E. - 01a Articolo in rivista

paper: SPECTROCHIMICA ACTA. PART A, MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (Elsevier Science Limited:Oxford Fulfillment Center, PO Box 800, Kidlington Oxford OX5 1DX United Kingdom:011 44 1865 843000, 011 44 1865 843699, EMAIL: asianfo@elsevier.com, tcb@elsevier.co.UK, INTERNET: http://www.elsevier.com, http://www.elsevier.com/locate/shpsa/, Fax: 011 44 1865 843010) pp. 84-94 - issn: 1386-1425 - wos: WOS:000427217500013 (6) - scopus: 2-s2.0-85041445668 (6)

11573/1162036 - 2018 - Efficient and Accurate Modeling of Conformational Transitions in Proteins: The Case of c-Src Kinase

Milanetti, Edoardo; Trandafir, Alexandra G.; Alba, Josephine; Raimondo, Domenico; D'abramo, Marco - 01a Articolo in rivista

paper: JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL (American Chemical Society, Washington, D.C.) pp. 8853-8860 - issn: 1520-6106 - wos: WOS:000446141600009 (6) - scopus: 2-s2.0-85053681794 (7)

11573/1132202 - 2018 - Understanding the indirect DNA read-out specificity of I-CreI Meganuclease

Prieto, Jesús; Redondo, Pilar; López-Méndez, Blanca; D'abramo, Marco; Merino, Nekane; Blanco, Francisco J.; Duchateau, Phillipe; Montoya, Guillermo; Molina, Rafael - 01a Articolo in rivista

paper: SCIENTIFIC REPORTS (London: Springer Nature London: Nature Publishing Group) pp. 10286- - issn: 2045-2322 - wos: WOS:000437673200060 (11) - scopus: 2-s2.0-85049652769 (11)

11573/1107935 - 2018 - A stereochemically driven supramolecular polymerization

Tasca, Elisamaria; D'abramo, Marco; Galantini, Luciano; Giuliani, Anna Maria; Pavel, Nicolae Viorel; Palazzo, Gerardo; Giustini, Mauro - 01a Articolo in rivista

paper: CHEMISTRY-A EUROPEAN JOURNAL (Wiley-VCH Verlag GmBH:PO Box 101161, D 69451 Weinheim Germany:011 49 6201 606147, EMAIL: service@wiley-vch.de, INTERNET: http://www.wiley-vch.de, Fax: 011 49 6201 606328) pp. 8195-8204 - issn: 0947-6539 - wos: WOS:000437268400024 (11) - scopus: 2-s2.0-85048334438 (11)

11573/1162042 - 2018 - Extending the perturbed matrix method beyond the dipolar approximation: comparison of different levels of theory

Zanetti Polzi, Laura; Del Galdo, Sara; Daidone, Isabella; D'abramo, Marco; Barone, Vincenzo; Aschi, Massimiliano; Amadei, Andrea - 01a Articolo in rivista

paper: PHYSICAL CHEMISTRY CHEMICAL PHYSICS (Thomas Graham House, Science Park, Cambridge: Royal Society of Chemistry) pp. 24369-24378 - issn: 1463-9076 - wos: WOS:000446766300051 (45) - scopus: 2-s2.0-85054098923 (46)

11573/1123477 - 2017 - Structure and dynamics of mesophilic variants from the homing endonuclease I-DmoI

Alba, Josephine; Marcaida, Maria Jose; Prieto, Jesus; Montoya, Guillermo; Molina, Rafael; D’Abramo, Marco - 01a Articolo in rivista

paper: JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (-SPRINGER, VAN GODEWIJCKSTRAAT 30, DORDRECHT, NETHERLANDS, 3311 GZ -Kluwer Academic Publishers:Journals Department, PO Box 322, 3300 AH Dordrecht Netherlands:011 31 78 6576050, EMAIL: frontoffice@wkap.nl, kluweronline@wkap.nl, INTERNET: http://www.kluwerlaw.com, Fax: 011 31 78 6576254) pp. 1063-1072 - issn: 0920-654X - wos: WOS:000418800700003 (2) - scopus: 2-s2.0-85034848753 (2)

11573/1123422 - 2017 - Self-assembly of doxorubicin into gels

Tasca, Elisamaria; Giustini, Mauro; D'abramo, Marco; Galantini, Luciano; Palazzo, Gerardo - 04f Poster

conference: 16th European Student Colloid Conference - ESC (Firenze)

book: Conference Handbook ESC 2017 - ()

11573/1016881 - 2016 - Photoinduced electron transfer in a dichromophoric peptide: a numerical experiment

Aschi, Massimiliano; D'abramo, Marco; Amadei, Andrea - 01a Articolo in rivista

paper: THEORETICAL CHEMISTRY ACCOUNTS (Springer Verlag Germany:Tiergartenstrasse 17, D 69121 Heidelberg Germany:011 49 6221 3450, EMAIL: g.braun@springer.de, INTERNET: http://www.springer.de, Fax: 011 49 6221 345229) pp. - - issn: 1432-881X - wos: WOS:000374849300001 (14) - scopus: 2-s2.0-84964226654 (13)

11573/946007 - 2016 - Equilibrium between 5- and 6-fold coordination in the first hydration shell of Cu(II)

Chillemi, Giovanni; Pace, Elisabetta; D'abramo, Marco; Benfatto, Maurizio - 01a Articolo in rivista

paper: JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY (American Chemical Society:1155 Sixteenth Street Northwest:Washington, DC 20036:(800)227-5558, EMAIL: service@acs.org, INTERNET: http://www.pubs.acs.org, Fax: (614)447-3671) pp. 3958-3965 - issn: 1089-5639 - wos: WOS:000377842700015 (13) - scopus: 2-s2.0-84973904818 (15)

11573/831874 - 2016 - The p53 tetramer shows an induced-fit interaction of the C-terminal domain with the DNA-binding domain

D'abramo, Marco; Bešker, N; Desideri, A; Levine, A. J; Melino, G; Chillemi, G. - 01a Articolo in rivista

paper: ONCOGENE (Macmillan Magazines Limited:Porters South Crinian Street, London N1 9XW United Kingdom:011 44 207 8334000, 011 44 171 8434982, Fax: 011 44 207 812358) pp. 3272-3281 - issn: 0950-9232 - wos: WOS:000378306400006 (36) - scopus: 2-s2.0-84975717995 (38)

11573/946006 - 2016 - Effect of DNA on the conformational dynamics of the endonucleases I-DmoI as provided by molecular dynamics simulations

Grottesi, Alessandro; Cecconi, Simone; Molina, Rafael; D'abramo, Marco - 01a Articolo in rivista

paper: BIOPOLYMERS (John Wiley & Sons Incorporated:Customer Service, 111 River Street:Hoboken, NJ 07030:(800)225-5945, (201)748-6000, EMAIL: societyinfo@wiley.com, INTERNET: http://www.wiley.com, Fax: (212)748-6551) pp. 898-904 - issn: 0006-3525 - wos: WOS:000384669300001 (1) - scopus: 2-s2.0-84988354981 (1)

11573/932972 - 2016 - Key players in I-DmoI endonuclease catalysis revealed from structure and dynamics

Molina, Rafael; Besker, Neva; Marcaida, Maria Jose; Montoya, Guillermo; Prieto, Jesús; D'abramo, Marco - 01a Articolo in rivista

paper: ACS CHEMICAL BIOLOGY (AMERICAN CHEMICAL SOCiety, 1155 16TH ST, NW, WASHINGTON, USA, DC, 20036) pp. 1401-1407 - issn: 1554-8929 - wos: WOS:000376473600029 (8) - scopus: 2-s2.0-84971254285 (8)

11573/843421 - 2016 - Kinetics and mechanistic study of competitive inhibition of thymidinephosphorylase by 5-fluoruracil derivatives

Petaccia, Manuela; Gentili, Patrizia; Beˇskerc, Neva; D'abramo, Marco; Giansanti, Luisa; Leonelli, Francesca; Bella, Angela La; Villalva, Denise Gradella; Mancini, Giovanna - 01a Articolo in rivista

paper: COLLOIDS AND SURFACES. B, BIOINTERFACES (Elsevier BV:PO Box 211, 1000 AE Amsterdam Netherlands:011 31 20 4853757, 011 31 20 4853642, 011 31 20 4853641, EMAIL: nlinfo-f@elsevier.nl, INTERNET: http://www.elsevier.nl, Fax: 011 31 20 4853598) pp. 121-127 - issn: 0927-7765 - wos: WOS:000371445500014 (9) - scopus: 2-s2.0-84952673641 (9)

11573/815024 - 2015 - Theoretical calculation of the pyrene emission properties in different solvents

D'abramo, Marco; Aschi, Massimiliano; Amadei, Andrea - 01a Articolo in rivista

paper: CHEMICAL PHYSICS LETTERS (Elsevier BV:PO Box 211, 1000 AE Amsterdam Netherlands:011 31 20 4853757, 011 31 20 4853642, 011 31 20 4853641, EMAIL: nlinfo-f@elsevier.nl, INTERNET: http://www.elsevier.nl, Fax: 011 31 20 4853598) pp. 17-22 - issn: 0009-2614 - wos: WOS:000365814400004 (10) - scopus: 2-s2.0-84941212790 (10)

11573/946008 - 2015 - In silico characterization of protein partial molecular volumes and hydration shells

Del Galdo, Sara; Marracino, Paolo; D'abramo, Marco; Amadei, Andrea - 01a Articolo in rivista

paper: PHYSICAL CHEMISTRY CHEMICAL PHYSICS (Thomas Graham House, Science Park, Cambridge: Royal Society of Chemistry) pp. 31270-31277 - issn: 1463-9076 - wos: WOS:000365401700054 (29) - scopus: 2-s2.0-84947773274 (32)

11573/782166 - 2015 - Molecular dynamics study of naturally existing cavity couplings in proteins

M., Barbany; T., Meyer; A., Hospital; I., Faustino; D'abramo, Marco; J., Morata; M., Orozco; X., De La Cruz - 01a Articolo in rivista

paper: PLOS ONE (San Francisco, CA : Public Library of Science) pp. - - issn: 1932-6203 - wos: WOS:000352133600023 (8) - scopus: 2-s2.0-84928910472 (9)

11573/815300 - 2015 - Role of the hydrophilic spacer of glucosylated amphiphiles included in liposome formulations in the recognition of Concanavalin A

Mauceri, Alessandro; Fracassi, Alessandro; D'abramo, Marco; Borocci, Stefano; Giansanti, Luisa; Piozzi, Antonella; Galantini, Luciano; Martino, Antonio; D'aiuto, Virginia; Mancini, Giovanna - 01a Articolo in rivista

paper: COLLOIDS AND SURFACES. B, BIOINTERFACES (Elsevier BV:PO Box 211, 1000 AE Amsterdam Netherlands:011 31 20 4853757, 011 31 20 4853642, 011 31 20 4853641, EMAIL: nlinfo-f@elsevier.nl, INTERNET: http://www.elsevier.nl, Fax: 011 31 20 4853598) pp. 232-239 - issn: 0927-7765 - wos: WOS:000367408100030 (11) - scopus: 2-s2.0-84942256404 (11)

11573/788328 - 2015 - Engineering a nickase on the homing endonuclease I-DmoI scaffold

Molina, Rafael; Marcaida, María José; Redondo, Pilar; Marenchino, Marco; Duchateau, Phillippe; D'abramo, Marco; Montoya, Guillermo; Prieto, Jesús - 01a Articolo in rivista

paper: THE JOURNAL OF BIOLOGICAL CHEMISTRY (American Society for Biochemistry and Molecular Biology:9650 Rockville Pike:Bethesda, MD 20814:(301)530-7145, EMAIL: asbmb@asbmb.faseb.org, INTERNET: http://www.faseb.org/asbmb, Fax: (301)571-1824) pp. 18534-18544 - issn: 0021-9258 - wos: WOS:000358512100025 (7) - scopus: 2-s2.0-84937706331 (9)

11573/556492 - 2014 - Molecular mechanisms of activation in CDK2

Bešker, Neva; Amadei, Andrea; D'abramo, Marco - 01a Articolo in rivista

paper: JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (Guilderland, NY: Adenine Press) pp. 1929-1935 - issn: 0739-1102 - wos: WOS:000340447600004 (12) - scopus: 2-s2.0-84906316802 (13)

11573/629783 - 2014 - Theoretical modeling of UV-Vis absorption and emission spectra in liquid state systems including vibrational and conformational effects: Explicit treatment of the vibronic transitions

D’Abramo, Marco; Aschi, Massimiliano; Amadei, Andrea - 01a Articolo in rivista

paper: THE JOURNAL OF CHEMICAL PHYSICS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 0021-9606 - wos: WOS:000336047700011 (41) - scopus: 2-s2.0-84899888294 (42)

book: The Journal of Chemical Physics - ()

11573/629784 - 2014 - Modeling conformational transitions in kinases by molecular dynamics simulations: achievements, difficulties, and open challenges

D'abramo, Marco; Besker, Neva; Chillemi, Giovanni; Grottesi, Alessandro - 01a Articolo in rivista

paper: FRONTIERS IN GENETICS (Lausanne : Frontiers Research Foundation, 2010-) pp. 128-1-128-5 - issn: 1664-8021 - wos: WOS:000347060100001 (13) - scopus: 2-s2.0-84905658166 (12)

11573/629787 - 2014 - Theoretical-computational modeling of photo-induced charge separation spectra and charge recombination kinetics in solution

G., Piacente; A., Amadei; D'abramo, Marco; I., Daidone; M., Aschi - 01a Articolo in rivista

paper: PHYSICAL CHEMISTRY CHEMICAL PHYSICS (Thomas Graham House, Science Park, Cambridge: Royal Society of Chemistry) pp. 20624-20638 - issn: 1463-9076 - wos: WOS:000342072300043 (12) - scopus: 2-s2.0-84920842676 (13)

book: Phys. Chem. Chem. Phys. - ()

11573/556477 - 2013 - Molecular dynamics of the full-length p53 monomer

Chillemi, G.; P., Davidovich; D'abramo, Marco; Mametnabiev, T; Garabadzhiu, Av; Desideri, A; Melino, G. - 01a Articolo in rivista

paper: CELL CYCLE (Landes Bioscience, c2002, Georgetown, TX) pp. 3098-3108 - issn: 1538-4101 - wos: WOS:000330528200027 (28) - scopus: 2-s2.0-84884831789 (28)

11573/556480 - 2013 - On the nature of DNA hyperchromic effect

D'abramo, Marco; C. L., Castellazzi; M., Orozco; A., Amadei - 01a Articolo in rivista

paper: JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL (American Chemical Society, Washington, D.C.) pp. 8697-8704 - issn: 1520-6106 - wos: WOS:000322505200006 (38) - scopus: 2-s2.0-84880773452 (43)

11573/556441 - 2012 - Conformational Selection versus Induced Fit in Kinases: The Case of PI3K-gamma

D'abramo, Marco; O., Rabal; J., Oyarzabal; F., Gervasio - 01a Articolo in rivista

paper: ANGEWANDTE CHEMIE. INTERNATIONAL EDITION (Wiley-VCH Verlag GmBH:PO Box 101161, D 69451 Weinheim Germany:011 49 6201 606147, EMAIL: service@wiley-vch.de, INTERNET: http://www.wiley-vch.de, Fax: 011 49 6201 606328) pp. 642-646 - issn: 1433-7851 - wos: WOS:000299034200007 (13) - scopus: 2-s2.0-84855765478 (16)

11573/556439 - 2012 - Non-specific protein-DNA interactions control I-CreI target binding and cleavage

Molina, Rafael; Redondo, Pilar; Stella, Stefano; Marenchino, Marco; D'abramo, Marco; Gervasio, Francesco Luigi; Epinat, Jean Charles; Valton, Julien; Grizot, Silvestre; Duchateau, Phillipe; Prieto, Jesús; Montoya, Guillermo - 01a Articolo in rivista

paper: NUCLEIC ACIDS RESEARCH (Oxford University Press:Journals Department, Great Clarendon Street, Oxford OX2 6DP United Kingdom:011 44 1865 556767, EMAIL: jnlorders@oup.co.uk, INTERNET: http://www.oup.co.uk, Fax: 011 44 1865 267485 Editore precedente: Information Retrieval ltd., London) pp. 6936-6945 - issn: 0305-1048 - wos: WOS:000307504700052 (22) - scopus: 2-s2.0-84864944748 (22)

11573/556435 - 2011 - Effects of local electric fields on the redox free energy of single stranded DNA

D'abramo, Marco; M., Orozco; A., Amadei - 01a Articolo in rivista

paper: CHEMICAL COMMUNICATIONS (Royal Society of Chemistry:Thomas Graham House, Science Park, Cambridge CB4 0WF United Kingdom:011 44 1223 432360, EMAIL: sales@rsc.org, INTERNET: http://www.rsc.org, http://www.chensoc.org, Fax: 011 44 1223 423429) pp. 2646-2648 - issn: 1359-7345 - wos: WOS:000287409800049 (8) - scopus: 2-s2.0-79952257688 (7)

11573/556437 - 2011 - Molecular basis of engineered meganuclease targeting of the endogenous human RAG1 locus

Munoz, Ines G.; Prieto, Jesus; Subramanian, Sunita; Coloma, Javier; Redondo, Pilar; Villate, Maider; Merino, Nekane; Marenchino, Marco; D'abramo, Marco; Gervasio, Francesco L.; Grizot, Sylvestre; Daboussi, Fayza; Smith, Julianne; Chion Sotinel, Isabelle; Paques, Frederic; Duchateau, Philippe; Alibes, Andreu; Stricher, Francois; Serrano, Luis; Blanco, Francisco J.; Montoya, Guillermo - 01a Articolo in rivista

paper: NUCLEIC ACIDS RESEARCH (Oxford University Press:Journals Department, Great Clarendon Street, Oxford OX2 6DP United Kingdom:011 44 1865 556767, EMAIL: jnlorders@oup.co.uk, INTERNET: http://www.oup.co.uk, Fax: 011 44 1865 267485 Editore precedente: Information Retrieval ltd., London) pp. 729-743 - issn: 0305-1048 - wos: WOS:000286675300036 (50) - scopus: 2-s2.0-79551491956 (57)

11573/671832 - 2011 - Contributions of Structure Comparison Methods to the Protein Structure Prediction Field

Piedra, David; D'abramo, Marco; De La Cruz, Xavier - 02a Capitolo o Articolo

book: Computational Biology and Applied Bioinformatics - (978-953-307-629-4)

11573/556508 - 2010 - MoDEL (Molecular Dynamics Extended Library): A Database of Atomistic Molecular Dynamics Trajectories

Meyer, Tim; D'abramo, Marco; Hospital, Adam; Rueda, Manuel; Ferrer Costa, Carles; Perez, Alberto; Carrillo, Oliver; Camps, Jordi; Fenollosa, Caries; Repchevsky, Dmitry; Gelpi, Josep Lluis; Orozco, Modesto - 01a Articolo in rivista

paper: STRUCTURE (London: Current Biology.) pp. 1399-1409 - issn: 0969-2126 - wos: WOS:000284435100004 (111) - scopus: 2-s2.0-78149459697 (120)

11573/556433 - 2010 - Structural Characterization of Protein-Protein Complexes by Integrating Computational Docking with Small-angle Scattering Data

Pons, Carles; D'abramo, Marco; Svergun, Dmitri I.; Orozco, Modesto; Bernadó, Pau; Fernández Recio, Juan - 01a Articolo in rivista

paper: JOURNAL OF MOLECULAR BIOLOGY (-LONDON, ENGLAND: ACADEMIC PRESS LTD ELSEVIER SCIENCE LTD, -London; New York: Academic Press.) pp. 217-230 - issn: 0022-2836 - wos: WOS:000283525300005 (56) - scopus: 2-s2.0-77957221991 (60)

11573/982825 - 2010 - Comparing the efficiency of biased and unbiased molecular dynamics in reconstructing the free energy landscape of Met-enkephalin

Sutto, Ludovico; D'abramo, Marco; Gervasio, Francesco Luigi - 01a Articolo in rivista

paper: JOURNAL OF CHEMICAL THEORY AND COMPUTATION (Washington, D.C. : American Chemical Society, 2005-) pp. 3640-3646 - issn: 1549-9618 - wos: WOS:000285217000003 (43) - scopus: 2-s2.0-78651327755 (44)

11573/556463 - 2009 - Theoretical characterization of electronic states in interacting chemical systems

Amadei, Andrea; D'alessandro, Maira; D'abramo, Marco; Aschi, Massimiliano - 01a Articolo in rivista

paper: THE JOURNAL OF CHEMICAL PHYSICS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. 084109-1-084109-10 - issn: 0021-9606 - wos: WOS:000263804200014 (61) - scopus: 2-s2.0-61449179358 (65)

11573/982815 - 2009 - FlexServ: An integrated tool for the analysis of protein flexibility

Camps, Jordi; Carrillo, Oliver; Emperador, Agustí; Orellana, Laura; Hospital, Adam; Rueda, Manuel; Cicin Sain, Damjan; D'abramo, Marco; Gelpí, Josep Lluís; Orozco, Modesto - 01a Articolo in rivista

paper: BIOINFORMATICS (-Oxford : Oxford University Press, 1998-) pp. 1709-1710 - issn: 1367-4803 - wos: WOS:000267213300018 (67) - scopus: 2-s2.0-67649236681 (70)

11573/982819 - 2009 - Charge transfer equilibria of aqueous single stranded DNA

D'abramo, Marco; Aschi, Massimiliano; Amadei, Andrea - 01a Articolo in rivista

paper: PHYSICAL CHEMISTRY CHEMICAL PHYSICS (Thomas Graham House, Science Park, Cambridge: Royal Society of Chemistry) pp. 10614-10618 - issn: 1463-9076 - wos: WOS:000271907200008 (7) - scopus: 2-s2.0-70450285209 (7)

11573/226071 - 2009 - What can we learn by comparing experimental and theoretical-computational X-ray scattering data?

D'abramo, Marco; Caminiti, Ruggero; Di Nola, Alfredo; Amadei, Andrea - 01a Articolo in rivista

paper: JOURNAL OF MOLECULAR LIQUIDS (Amsterdam, Netherlands: Elsevier BV) pp. 9-12 - issn: 0167-7322 - wos: WOS:000262796900003 (3) - scopus: 2-s2.0-57149139828 (3)

11573/18743 - 2009 - Kinetics of Carbon Monoxide Migration and Binding in Solvated Myoglobin as Revealed by Molecular Dynamics Simulations and Quantum Mechanical Calculations

D'abramo, Marco; Di Nola, Alfredo; Amadei, Andrea - 01a Articolo in rivista

paper: JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL (American Chemical Society, Washington, D.C.) pp. 16346-16353 - issn: 1520-6106 - wos: WOS:000272713000009 (17) - scopus: 2-s2.0-72949102271 (17)

11573/781587 - 2009 - On the use of low-resolution data to improve structure prediction of proteins and protein complexes

D'abramo, Marco; Meyer, Tim; Bernadó, Pau; Pons, Carles; Recio, Juan Fernández; Orozco, Modesto - 01a Articolo in rivista

paper: JOURNAL OF CHEMICAL THEORY AND COMPUTATION (Washington, D.C. : American Chemical Society, 2005-) pp. 3129-3137 - issn: 1549-9618 - wos: WOS:000271522500023 (8) - scopus: 2-s2.0-73949141516 (8)

11573/556464 - 2009 - Theoretical Characterization of the Dynamical Behavior and Transport Properties of alpha,gamma-Peptide Nanotubes in Solution

Garcia Fandino, Rebeca; Granja, Juan R; D'abramo, Marco; Orozco, Modesto - 01a Articolo in rivista

paper: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY ([Washington, USA: American Chemical Society] 1879-) pp. 15678-15686 - issn: 0002-7863 - wos: WOS:000271513600037 (44) - scopus: 2-s2.0-70350639426 (45)

11573/228345 - 2008 - Mixed quantum-classical methods for molecular simulations of biochemical reactions with microwave fields: the case study of myoglobin

Apollonio, Francesca; Liberti, Micaela; Amadei, Andrea; Aschi, Massimiliano; Pellegrino, Monica; D'alessandro, Maira; D'abramo, Marco; Di Nola, Alfredo; D'inzeo, Guglielmo - 01a Articolo in rivista

paper: IEEE TRANSACTIONS ON MICROWAVE THEORY AND TECHNIQUES (IEEE / Institute of Electrical and Electronics Engineers Incorporated:445 Hoes Lane:Piscataway, NJ 08854:(800)701-4333, (732)981-0060, EMAIL: subscription-service@ieee.org, INTERNET: http://www.ieee.org, Fax: (732)981-9667) pp. 2511-2520 - issn: 0018-9480 - wos: WOS:000261009100014 (30) - scopus: 2-s2.0-55849108106 (32)

11573/17316 - 2008 - Intramolecular charge transfer in π-conjugated oligomers: a theoretical study on the effect of temperature and oxidation state

Aschi, Massimiliano; D'alessandro, Maira; Pellegrino, Monica; Di Nola, Alfredo; D'abramo, Marco; Amadei, Andrea - 01a Articolo in rivista

paper: THEORETICAL CHEMISTRY ACCOUNTS (Springer Verlag Germany:Tiergartenstrasse 17, D 69121 Heidelberg Germany:011 49 6221 3450, EMAIL: g.braun@springer.de, INTERNET: http://www.springer.de, Fax: 011 49 6221 345229) pp. 469-476 - issn: 1432-881X - wos: WOS:000254406400008 (7) - scopus: 2-s2.0-43349085764 (7)

11573/17314 - 2008 - Theoretical characterization of temperature and density dependence of liquid water electronic excitation energy: Comparison with recent experimental data.

D'abramo, Marco; Di Nola, Alfredo; Aschi, Massimiliano; Amadei, Andrea - 01a Articolo in rivista

paper: THE JOURNAL OF CHEMICAL PHYSICS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. 021103-1-021103-5 - issn: 0021-9606 - wos: WOS:000252450100003 (21) - scopus: 2-s2.0-38349074403 (22)

11573/18436 - 2007 - Theoretical study of intramolecular charge transfer in π-conjugated oligomers

Amadei, Andrea; D'abramo, Marco; Di Nola, Alfredo; Arcadi, Antonio; Cerichelli, Giorgio; Aschi, Massimiliano - 01a Articolo in rivista

paper: CHEMICAL PHYSICS LETTERS (Elsevier BV:PO Box 211, 1000 AE Amsterdam Netherlands:011 31 20 4853757, 011 31 20 4853642, 011 31 20 4853641, EMAIL: nlinfo-f@elsevier.nl, INTERNET: http://www.elsevier.nl, Fax: 011 31 20 4853598) pp. 194-199 - issn: 0009-2614 - wos: WOS:000244147000005 (10) - scopus: 2-s2.0-33846331231 (10)

11573/17311 - 2007 - Theoretical prediction of thermodynamic equilibrium constants of chemical reactions in water.

D'abramo, Marco; Aschi, Massimiliano; Marinelli, Fabrizio; Di Nola, Alfredo; Amadei, Andrea - 01a Articolo in rivista

paper: JOURNAL OF MOLECULAR STRUCTURE. THEOCHEM (Tokyo ; Oxford ; New York ; London ; Amsterdam : Elsevier) pp. 197-201 - issn: 0166-1280 - wos: WOS:000247053500024 (2) - scopus: 2-s2.0-34248173815 (3)

11573/556445 - 2007 - Statistical mechanical modelling of chemical reactions in complex systems: the kinetics of the Haem carbon monoxide binding-unbinding reaction in Myoglobin

D'abramo, Marco; Daidone, Isabella; D'alessandro, Maira; Di Nola, Alfredo; Aschi, Massimiliano - 01a Articolo in rivista

paper: THEORETICAL CHEMISTRY ACCOUNTS (Springer Verlag Germany:Tiergartenstrasse 17, D 69121 Heidelberg Germany:011 49 6221 3450, EMAIL: g.braun@springer.de, INTERNET: http://www.springer.de, Fax: 011 49 6221 345229) pp. 637-647 - issn: 1432-881X - wos: WOS:000246176100004 (26) - scopus: 2-s2.0-34247565602 (28)

11573/237421 - 2007 - Molecular simulations for studying microwaves field effects in ligand binding properties in myoglobin

Pellegrino, Monica; D'alessandro, Maira; D'abramo, Marco; Apollonio, Francesca; Liberti, Micaela; Amadei, Andrea; Aschi, Massimiliano; Di Nola, Alfredo; D'inzeo, Guglielmo - 04d Abstract in atti di convegno

conference: The Bioelectromagnetics Society 29th Annual Meeting (Kanazawa, Japan)

book: Proceedings of Bioelectromagnetics Society (BEMS), XXIX Annual Meeting - ()

11573/240816 - 2006 - Myoglobin as a case study for molecular simulations in the presence of a microwave electromagnetic field

Apollonio, Francesca; D'abramo, Marco; Liberti, Micaela; Amadei, Andrea; Di Nola, Alfredo; D'inzeo, Guglielmo - 04c Atto di convegno in rivista

paper: IEEE MTT-S INTERNATIONAL MICROWAVE SYMPOSIUM DIGEST (IEEE / Institute of Electrical and Electronics Engineers Incorporated:445 Hoes Lane:Piscataway, NJ 08854:(800)701-4333, (732)981-0060, EMAIL: subscription-service@ieee.org, INTERNET: http://www.ieee.org, Fax: (732)981-9667) pp. 1746-1749 - issn: 0149-645X - wos: WOS:000244379004021 (8) - scopus: 2-s2.0-34250340930 (9)

conference: IEEE MTT-S International Microwave Symposium (San Francisco, CA)

book: 2006 IEEE MTT-S International Microwave Symposium Digest - (9780780395411)

11573/18439 - 2006 - Theoretical modeling of chemical reactions in complex environments: The intramolecular proton transfer in aqueous malonaldehyde

Aschi, Massimiliano; D'abramo, Marco; Ramondo, Fabio; Daidone, Isabella; D'alessandro, Maira; Di Nola, Alfredo; Amadei, Andrea - 01a Articolo in rivista

paper: JOURNAL OF PHYSICAL ORGANIC CHEMISTRY (John Wiley & Sons Limited:1 Oldlands Way, Bognor Regis, P022 9SA United Kingdom:011 44 1243 779777, EMAIL: cs-journals@wiley.co.uk, INTERNET: http://www.wiley.co.uk, Fax: 011 44 1243 843232) pp. 518-530 - issn: 0894-3230 - wos: WOS:000243647800011 (27) - scopus: 2-s2.0-33846502070 (28)

conference: 10th European Symposium on Organic Reactivity ( ESOR-10) (Rome, ITALY)

11573/17247 - 2006 - On the importance of configurational sampling in theoretical calculation of electronic properties of complex molecular systems: acetone in water

D'abramo, Marco; Aschi, Massimiliano; Di Nola, Alfredo; Amadei, Andrea - 01a Articolo in rivista

paper: CHEMICAL PHYSICS LETTERS (Elsevier BV:PO Box 211, 1000 AE Amsterdam Netherlands:011 31 20 4853757, 011 31 20 4853642, 011 31 20 4853641, EMAIL: nlinfo-f@elsevier.nl, INTERNET: http://www.elsevier.nl, Fax: 011 31 20 4853598) pp. 289-294 - issn: 0009-2614 - wos: WOS:000238734200013 (5) - scopus: 2-s2.0-33745010649 (6)

11573/241193 - 2006 - Conformational behaviour of Temporin A and Temporin L in aqueous solution: a computational/experimental study

D'abramo, Marco; Rinaldi, Andrea C.; Bozzi, Argante; Mignogna, Giuseppina; Di Nola, Alfredo; Amadei, Andrea; Aschi, Massimiliano - 01a Articolo in rivista

paper: BIOPOLYMERS (John Wiley & Sons Incorporated:Customer Service, 111 River Street:Hoboken, NJ 07030:(800)225-5945, (201)748-6000, EMAIL: societyinfo@wiley.com, INTERNET: http://www.wiley.com, Fax: (212)748-6551) pp. 215-224 - issn: 0006-3525 - wos: WOS:000235041200007 (25) - scopus: 2-s2.0-33644531547 (26)

11573/556462 - 2006 - Theoretical modeling of the valence UV spectra of 1,2,3-triazine and uracil in solution

Zazza, Costantino; Amadei, Andrea; Sanna, Nico; Grandi, Andrea; Chillemi, Giovanni; Di Nola, Alfredo; D'abramo, Marco; Aschi, Massimiliano - 01a Articolo in rivista

paper: PHYSICAL CHEMISTRY CHEMICAL PHYSICS (Thomas Graham House, Science Park, Cambridge: Royal Society of Chemistry) pp. 1385-1393 - issn: 1463-9076 - wos: WOS:000236033600004 (35) - scopus: 2-s2.0-33746304162 (41)

11573/364422 - 2005 - Theoretical modeling of vibroelectronic quantum states in complex molecular systems: Solvated carbon monoxide, a test case

Amadei, Andrea; Marinelli, Fabrizio; D'abramo, Marco; D'alessandro, Maira; Anselmi, Massimiliano; Di Nola, Alfredo; Aschi, Massimiliano - 01a Articolo in rivista

paper: THE JOURNAL OF CHEMICAL PHYSICS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. 124506-1-124506-10 - issn: 0021-9606 - wos: WOS:000228287900034 (30) - scopus: 2-s2.0-17444426056 (31)

11573/19553 - 2005 - Theoretical characterisation of the electronic excitation in liquid water

Aschi, Massimiliano; D'abramo, Marco; Di Teodoro, Carla; Di Nola, Alfredo; Amadei, Andrea - 01a Articolo in rivista

paper: CHEMPHYSCHEM (Wiley-VCH Verlag GmBH:PO Box 101161, D 69451 Weinheim Germany:011 49 6201 606147, EMAIL: service@wiley-vch.de, INTERNET: http://www.wiley-vch.de, Fax: 011 49 6201 606328) pp. 53-58 - issn: 1439-4235 - wos: WOS:000226473800006 (29) - scopus: 2-s2.0-13444291193 (31)

11573/19324 - 2005 - Calculation of the Optical Rotatory Dispersion of solvated alanine by means of the Perturbed Matrix Method

D'abramo, Marco; Aschi, Massimiliano; Di Nola, Alfredo; Amadei, Andrea - 01a Articolo in rivista

paper: CHEMICAL PHYSICS LETTERS (Elsevier BV:PO Box 211, 1000 AE Amsterdam Netherlands:011 31 20 4853757, 011 31 20 4853642, 011 31 20 4853641, EMAIL: nlinfo-f@elsevier.nl, INTERNET: http://www.elsevier.nl, Fax: 011 31 20 4853598) pp. 559-563 - issn: 0009-2614 - wos: WOS:000226719100050 (7) - scopus: 2-s2.0-12344309332 (7)

11573/19554 - 2005 - Characterization of liquid behaviour by means of local density fluctuations

D'abramo, Marco; D'alessandro, Maira; Di Nola, Alfredo; Roccatano, Danilo; Amadei, Andrea - 01a Articolo in rivista

paper: JOURNAL OF MOLECULAR LIQUIDS (Amsterdam, Netherlands: Elsevier BV) pp. 17-21 - issn: 0167-7322 - wos: WOS:000227263400003 (2) - scopus: 2-s2.0-13444259798 (2)

11573/19555 - 2005 - Theoretical characterization of α-helix and β-hairpin folding kinetics

Daidone, Isabella; D'abramo, Marco; Di Nola, Alfredo; Amadei, Andrea - 01a Articolo in rivista

paper: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY ([Washington, USA: American Chemical Society] 1879-) pp. 14825-14832 - issn: 0002-7863 - wos: WOS:000232780900058 (42) - scopus: 2-s2.0-27144487765 (43)

11573/982824 - 2005 - Theoretical study of the thermodynamics of a solvated peptide: Contryphan Vn

D'alessandro, Maira; D'abramo, Marco; Paci, Maurizio; Amadei, Andrea - 04c Atto di convegno in rivista

paper: PHYSICA SCRIPTA (Royal Swedish Academy of Sciences:Publications Department, Box 50005, S-104 05 Stockholm Sweden:011 46 8 1664480, INTERNET: http://www.kva.se/eng/index.html, Fax: 011 46 8 166405, 011 46 8 6739590) pp. 196-198 - issn: 0031-8949 - wos: WOS:000236906800052 (1) - scopus: 2-s2.0-42249109036 (1)

conference: 1st International Meeting on Applied Physics (Badajoz, SPAIN)

11573/19558 - 2005 - Ground and excited electronic state thermodynamics of aqueous carbon monixide: a theoretical study

D'alessandro, Maira; Marinelli, Fabrizio; D'abramo, Marco; Aschi, Massimiliano; Di Nola, Alfredo; Amadei, Andrea - 01a Articolo in rivista

paper: THE JOURNAL OF CHEMICAL PHYSICS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. 124507-1-124507-6 - issn: 0021-9606 - wos: WOS:000228287900035 (6) - scopus: 2-s2.0-17444418604 (6)

11573/556438 - 2004 - On the use of the quasi Gaussian entropy theory in the study of simulated dilute solutions.

D'abramo, Marco; D'alessandro, Maira; Amadei, Andrea - 01a Articolo in rivista

paper: THE JOURNAL OF CHEMICAL PHYSICS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. 5526-5531 - issn: 0021-9606 - wos: WOS:000220225000030 (10) - scopus: 2-s2.0-1842782491 (9)

11573/556436 - 2003 - Electronic properties of Formaldehyde in water: a theoretical study

Amadei, Andrea; D'abramo, Marco; Zazza, Costantino; Aschi, Massimiliano - 01a Articolo in rivista

paper: CHEMICAL PHYSICS LETTERS (Elsevier BV:PO Box 211, 1000 AE Amsterdam Netherlands:011 31 20 4853757, 011 31 20 4853642, 011 31 20 4853641, EMAIL: nlinfo-f@elsevier.nl, INTERNET: http://www.elsevier.nl, Fax: 011 31 20 4853598) pp. 187-193 - issn: 0009-2614 - wos: WOS:000186450600026 (42) - scopus: 2-s2.0-0242365433 (43)

11573/556434 - 2002 - Statistical mechanics and thermodynamics of simulated ionic solutions

D'alessandro, Maira; D'abramo, Marco; Brancato, Giuseppe; Di Nola, Alfredo; Amadei, Andrea - 01a Articolo in rivista

paper: JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL (American Chemical Society, Washington, D.C.) pp. 11843-11848 - issn: 1520-6106 - wos: WOS:000179180400020 (13) - scopus: 2-s2.0-0037079165 (15)