De Fabritiis G - Search Results

1

NNP/MM: Accelerating Molecular Dynamics Simulations with Machine Learning Potentials and Molecular Mechanics.

Galvelis R, Varela-Rial A, Doerr S, Fino R, Eastman P, Markland TE, Chodera JD, De Fabritiis G. Galvelis R, et al. Among authors: de fabritiis g. J Chem Inf Model. 2023 Sep 25;63(18):5701-5708. doi: 10.1021/acs.jcim.3c00773. Epub 2023 Sep 11. J Chem Inf Model. 2023. PMID: 37694852 Free PMC article.

2

Identification of slow molecular order parameters for Markov model construction.

Pérez-Hernández G, Paul F, Giorgino T, De Fabritiis G, Noé F. Pérez-Hernández G, et al. Among authors: de fabritiis g. J Chem Phys. 2013 Jul 7;139(1):015102. doi: 10.1063/1.4811489. J Chem Phys. 2013. PMID: 23822324

3

Determination of the chemical potential using energy-biased sampling.

Delgado-Buscalioni R, De Fabritiis G, Coveney PV. Delgado-Buscalioni R, et al. Among authors: de fabritiis g. J Chem Phys. 2005 Aug 1;123(5):054105. doi: 10.1063/1.2000244. J Chem Phys. 2005. PMID: 16108629

4

The Virtual Physiological Human ToolKit.

Cooper J, Cervenansky F, De Fabritiis G, Fenner J, Friboulet D, Giorgino T, Manos S, Martelli Y, Villà-Freixa J, Zasada S, Lloyd S, McCormack K, Coveney PV. Cooper J, et al. Among authors: de fabritiis g. Philos Trans A Math Phys Eng Sci. 2010 Aug 28;368(1925):3925-36. doi: 10.1098/rsta.2010.0144. Philos Trans A Math Phys Eng Sci. 2010. PMID: 20643685

5

Multiscale dissipative particle dynamics.

De Fabritiis G, Coveney PV, Flekkøy EG. De Fabritiis G, et al. Philos Trans A Math Phys Eng Sci. 2002 Mar 15;360(1792):317-31. doi: 10.1098/rsta.2001.0956. Philos Trans A Math Phys Eng Sci. 2002. PMID: 16214683

6

Membrane lipids are key modulators of the endocannabinoid-hydrolase FAAH.

Dainese E, De Fabritiis G, Sabatucci A, Oddi S, Angelucci CB, Di Pancrazio C, Giorgino T, Stanley N, Del Carlo M, Cravatt BF, Maccarrone M. Dainese E, et al. Among authors: de fabritiis g. Biochem J. 2014 Feb 1;457(3):463-72. doi: 10.1042/BJ20130960. Biochem J. 2014. PMID: 24215562

7

Explicit solvent dynamics and energetics of HIV-1 protease flap opening and closing.

Sadiq SK, De Fabritiis G. Sadiq SK, et al. Among authors: de fabritiis g. Proteins. 2010 Nov 1;78(14):2873-85. doi: 10.1002/prot.22806. Proteins. 2010. PMID: 20715057

8

High-throughput molecular dynamics: the powerful new tool for drug discovery.

Harvey MJ, De Fabritiis G. Harvey MJ, et al. Among authors: de fabritiis g. Drug Discov Today. 2012 Oct;17(19-20):1059-62. doi: 10.1016/j.drudis.2012.03.017. Epub 2012 Apr 5. Drug Discov Today. 2012. PMID: 22504137

9

Accuracy of the lattice-Boltzmann method using the Cell processor.

Harvey MJ, De Fabritiis G, Giupponi G. Harvey MJ, et al. Among authors: de fabritiis g. Phys Rev E Stat Nonlin Soft Matter Phys. 2008 Nov;78(5 Pt 2):056702. doi: 10.1103/PhysRevE.78.056702. Epub 2008 Nov 6. Phys Rev E Stat Nonlin Soft Matter Phys. 2008. PMID: 19113232

10

High-throughput all-atom molecular dynamics simulations using distributed computing.

Buch I, Harvey MJ, Giorgino T, Anderson DP, De Fabritiis G. Buch I, et al. Among authors: de fabritiis g. J Chem Inf Model. 2010 Mar 22;50(3):397-403. doi: 10.1021/ci900455r. J Chem Inf Model. 2010. PMID: 20199097

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