Explicit-solute implicit-solvent molecular simulation with binary level-set, adaptive-mobility, and GPU-Reference-Cited by-同舟云学术

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Explicit-solute implicit-solvent molecular simulation with binary level-set, adaptive-mobility, and GPU

Published:2023-01 Issue: Volume:472 Page:111673
ISSN:0021-9991
Container-title:Journal of Computational Physics
language:en
Short-container-title:Journal of Computational Physics

Author:

Liu Shuang,Zhang Zirui^ORCID,Cheng Hsiao-Bing,Cheng Li-Tien,Li Bo

Funder

National Science Foundation

National Institutes of Health

American Mathematical Society

Publisher

Elsevier BV

Subject

Computer Science Applications,Physics and Astronomy (miscellaneous),Applied Mathematics,Computational Mathematics,Modeling and Simulation,Numerical Analysis

Reference35 articles.

1. Geometric and potential driving formation and evolution of biomolecular surfaces;Bates;J. Math. Biol.,2009

2. Optimization of the additive CHARMM all-atom protein force field targeting improved sampling of the backbone ϕ, ψ and side-chain χ1 and χ2 dihedral angles;Best;J. Chem. Theory Comput.,2012

3. Application of the level-set method to the implicit solvation of nonpolar molecules;Cheng;J. Chem. Phys.,2007

4. Coupling the level-set method with molecular mechanics for variational implicit solvation of nonpolar molecules;Cheng;J. Chem. Theory Comput.,2009

5. Level-set minimization of potential controlled Hadwiger valuations for molecular solvation;Cheng;J. Comput. Phys.,2010

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