Multi-GPU UNRES for scalable coarse-grained simulations of very large protein systems-Reference-Cited by-同舟云学术

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

Published:2024-05 Issue: Volume:298 Page:109112
ISSN:0010-4655
Container-title:Computer Physics Communications
language:en
Short-container-title:Computer Physics Communications

Author:

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

Funder

Narodowe Centrum Nauki

Publisher

Elsevier BV

Reference97 articles.

1. Understanding Molecular Simulation: From Algorithms to Applications;Frenkel,2000

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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1. GENESIS 2.1: High-Performance Molecular Dynamics Software for Enhanced Sampling and Free-Energy Calculations for Atomistic, Coarse-Grained, and Quantum Mechanics/Molecular Mechanics Models;The Journal of Physical Chemistry B;2024-06-14

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