Review of Electrostatic Force Calculation Methods and Their Acceleration in Molecular Dynamics Packages Using Graphics Processors-Reference-Cited by-同舟云学术

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Review of Electrostatic Force Calculation Methods and Their Acceleration in Molecular Dynamics Packages Using Graphics Processors

Published:2022-09-08 Issue:37 Volume:7 Page:32877-32896
ISSN:2470-1343
Container-title:ACS Omega
language:en
Short-container-title:ACS Omega

Author:

George Anu¹,Mondal Sandip²,Purnaprajna Madhura³,Athri Prashanth¹^ORCID

Affiliation:

1. Department of Computer Science and Engineering, Amrita School of Engineering, Bengaluru 560035, Amrita Vishwa Vidyapeetham, India

2. CubeBio AI, Bengaluru 560100, India

3. Department of Computer Science and Engineering, PES University, Bengaluru 560085, India

Funder

Department of Science and Technology, Ministry of Science and Technology, India

Publisher

American Chemical Society (ACS)

Subject

General Chemical Engineering,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acsomega.2c03189

Reference152 articles.

1. Studies in Molecular Dynamics. I. General Method

2. Molecular Dynamics: Survey of Methods for Simulating the Activity of Proteins

3. Pinpointing the potential hits for hindering interaction of SARS-CoV-2 S-protein with ACE2 from the pool of antiviral phytochemicals utilizing molecular docking and molecular dynamics (MD) simulations

4. Accelerating COVID-19 Research Using Molecular Dynamics Simulation

5. A phytochemical-based medication search for the SARS-CoV-2 infection by molecular docking models towards spike glycoproteins and main proteases

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