Exact Analytical Algorithm for the Solvent-Accessible Surface Area and Derivatives in Implicit Solvent Molecular Simulations on GPUs-Reference-Cited by-同舟云学术

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Exact Analytical Algorithm for the Solvent-Accessible Surface Area and Derivatives in Implicit Solvent Molecular Simulations on GPUs

Published:2024-05-23 Issue:11 Volume:20 Page:4456-4468
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Cao Xin¹²,Hummel Michelle H.³,Wang Yuzhang⁴,Simmerling Carlos¹²^ORCID,Coutsias Evangelos A.¹²^ORCID

Affiliation:

1. Department of Applied Mathematics and Statistics, Stony Brook University, Stony Brook, New York 11794, United States

2. Laufer Center for Physical and Quantitative Biology, Stony Brook University, Stony Brook, New York 11794, United States

3. Sandia National Laboratories, Albuquerque, New Mexico 87123, United States

4. Department of Chemistry, Stony Brook University, Stony Brook, New York 11794, United States

Funder

Division of Mathematical Sciences

Laufer Center for Physical and Quantitative Biology, Stony Brook University

National Institute of General Medical Sciences

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.3c01366

Reference46 articles.

1. Physical Modeling of Aqueous Solvation

2. Folding Simulations for Proteins with Diverse Topologies Are Accessible in Days with a Physics-Based Force Field and Implicit Solvent

3. Blind protein structure prediction using accelerated free-energy simulations

4. Accurate Calculation of Hydration Free Energies Using Macroscopic Solvent Models

5. Semianalytical treatment of solvation for molecular mechanics and dynamics

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