Multi-GPU UNRES for scalable coarse-grained simulations of very large protein systems

Author:

Ocetkiewicz Krzysztof M.,Czaplewski Cezary,Krawczyk Henryk,Lipska Agnieszka G.,Liwo Adam,Proficz Jerzy,Sieradzan Adam K.,Czarnul PawełORCID

Funder

Narodowe Centrum Nauki

Publisher

Elsevier BV

Reference97 articles.

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2. Whole-cell models and simulations in molecular detail;Feig;Annu. Rev. Cell Dev. Biol.,2019

3. Sirah: a structurally unbiased coarse-grained force field for proteins with aqueous solvation and long-range electrostatics;Darré;J. Chem. Theory Comput.,2015

4. Coarse-grained protein models and their applications;Kmiecik;Chem. Rev.,2016

5. Machine learning of coarse-grained molecular dynamics force fields;Wang;ACS Cent. Sci.,2019

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