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