Results 51 - 60 of about 93
Original articles in indexed journals - Computational Science
Lauro G, Ferruz N, Fulle S, Harvey MJ, Finn PW*, de Fabritiis G*. Reranking Docking Poses Using Molecular Simulations and Approximate Free Energy Methods. J Chem Inf Model, 2014; 54(8):2185-9. PMID: 25046765 . DOI: 10.1021/ci500309a. Epub 2014 Jul 31.
2014
Original articles in indexed journals - Computational Science
Doerr S, De Fabritiis G. On-the-Fly Learning and Sampling of Ligand Binding by High-Throughput Molecular Simulations. J Chem Theory Comput, 10 (5): 2064-2069 DOI: 10.1021/ct400919u MAY 2014.
2014
Original articles in indexed journals - Computational Science
Dainese E, De Fabritiis G, Sabatucci A, Oddi S, Angelucci CB, Di Pancrazio C, Giorgino T, Stanley N, Del Carlo M, Cravatt B, Maccarrone M. Membrane lipids are key-modulators of the endocannabinoid-hydrolase FAAH. Biochem J, 2014; 457 (3): 463-72. PMID: 24215562 . DOI: 10.1042/BJ20130960.
2014
Original articles in indexed journals - Computational Science
Bisignano P, Doerr S, Harvey MJ, Favia AD, Cavalli A, de Fabritiis G. Kinetic characterization of fragment binding in AmpC beta-lactamase by high-throughput molecular simulations. J Chem Inf Model, 2014; 54 (2): 362-366. PMID: 24444037 . DOI: 10.1021/ci4006063 FEB 2014.
2014
Original articles in indexed journals - Computational Science
Huang X, De Fabritiis G. Understanding molecular recognition by kinetic network models constructed from molecular dynamics simulations. Adv Exp Med Biol. 2014;797:107-14. PMID: 24297279 . DOI: 10.1007/978-94-007-7606-7_9 2014.
2014
Original articles in indexed journals - Computational Science
Buch I, Ferruz N, De Fabritiis G. Computational modeling of an EGFR single-mutation resistance to cetuximab in colorectal cancer treatment. J Chem Inf Model, 2013; 53 (12):3123-3126. PMID: 24219403 . DOI: 10.1021/ci400456m DEC 2013.
2013
Original articles in indexed journals - Computational Science
Perez-Hernandez G, Paul F, Giorgino T, De Fabritiis G, Noé F. Identification of slow molecular order parameters for Markov model construction. J Chem Phys, 2013; 139(1):015102. PMID: 23822324 . DOI: 10.1063/1.4811489.
2013
Original articles in indexed journals - Computational Science
Venken T, Voet A, De Maeyer M, De Fabritiis G, Sadiq SK. Rapid Conformational Fluctuations of Disordered HIV-1 Fusion Peptide in Solution. J Chem Theory Comput, 2013; 9; 7: 2870-2874. PMID: . DOI: 10.1021/ct300856r.
2013
Original articles in indexed journals - Computational Science
Sadiq SK, Noé F, De Fabritiis G. Kinetic characterization of the critical step in HIV-1 protease maturation. Proc Natl Acad Sci U S A, 2012; 109; 50: 20449-20454. PMID: 23184967 . DOI: 10.1073/pnas.1210983109.
2012
Original articles in indexed journals - Computational Science
Harvey MJ, De Fabritiis G. High-throughput molecular dynamics: The powerful new tool for drug discovery. Drug Discovery Today, 2012; 17(19-20):1059-62. PMID: 22504137 . DOI: 10.1016/j.drudis.2012.03.017.
2012