De Fabritiis G - Search Results

1

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

2

Binding-and-Folding Recognition of an Intrinsically Disordered Protein Using Online Learning Molecular Dynamics.

Herrera-Nieto P, Pérez A, De Fabritiis G. Herrera-Nieto P, et al. Among authors: de fabritiis g. J Chem Theory Comput. 2023 Jul 11;19(13):3817-3824. doi: 10.1021/acs.jctc.3c00008. Epub 2023 Jun 21. J Chem Theory Comput. 2023. PMID: 37341654 Free PMC article.

3

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.

4

Validation of the Alchemical Transfer Method for the Estimation of Relative Binding Affinities of Molecular Series.

Sabanés Zariquiey F, Pérez A, Majewski M, Gallicchio E, De Fabritiis G. Sabanés Zariquiey F, et al. Among authors: de fabritiis g. J Chem Inf Model. 2023 Apr 24;63(8):2438-2444. doi: 10.1021/acs.jcim.3c00178. Epub 2023 Apr 12. J Chem Inf Model. 2023. PMID: 37042797 Free PMC article.

5

SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning Potentials.

Eastman P, Behara PK, Dotson DL, Galvelis R, Herr JE, Horton JT, Mao Y, Chodera JD, Pritchard BP, Wang Y, De Fabritiis G, Markland TE. Eastman P, et al. Among authors: de fabritiis g. Sci Data. 2023 Jan 4;10(1):11. doi: 10.1038/s41597-022-01882-6. Sci Data. 2023. PMID: 36599873 Free PMC article.

6

Equivariant Graph Neural Networks for Toxicity Prediction.

Cremer J, Medrano Sandonas L, Tkatchenko A, Clevert DA, De Fabritiis G. Cremer J, et al. Among authors: de fabritiis g. Chem Res Toxicol. 2023 Sep 10;36(10):1561-73. doi: 10.1021/acs.chemrestox.3c00032. Online ahead of print. Chem Res Toxicol. 2023. PMID: 37690056 Free PMC article.

7

Energy controlled insertion of polar molecules in dense fluids.

De Fabritiis G, Delgado-Buscalioni R, Coveney PV. De Fabritiis G, et al. J Chem Phys. 2004 Dec 22;121(24):12139-42. doi: 10.1063/1.1835957. J Chem Phys. 2004. PMID: 15606230

8

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

9

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

10

Multiscale modeling of liquids with molecular specificity.

De Fabritiis G, Delgado-Buscalioni R, Coveney PV. De Fabritiis G, et al. Phys Rev Lett. 2006 Sep 29;97(13):134501. doi: 10.1103/PhysRevLett.97.134501. Epub 2006 Sep 25. Phys Rev Lett. 2006. PMID: 17026036

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