Binding pose prediction of a drug candidate, cepharanthine, targeting the SARS-Cov-2 spike protein using large-scale MD simulations-Reference-Cited by-同舟云学术

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Binding pose prediction of a drug candidate, cepharanthine, targeting the SARS-Cov-2 spike protein using large-scale MD simulations

Published:2022 Issue: Volume: Page:
ISSN:0094-243X
Container-title:INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING ICCMSE 2021
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Author:

Mitsui Takashi,Wada Mitsuhito,Kamiya Nozomu,Matsuura Azuma,Yamashita Takefumi

Publisher

AIP Publishing

Link

http://aip.scitation.org/doi/pdf/10.1063/5.0119741

Reference17 articles.

1. Characteristics of SARS-CoV-2 and COVID-19

2. Molecular Dynamics Simulation-Based Evaluation of the Binding Free Energies of Computationally Designed Drug Candidates: Importance of the Dynamical Effects

3. Massively parallel computation of absolute binding free energy with well-equilibrated states

4. Alchemical free energy calculations via metadynamics: Application to the theophylline‐RNA aptamer complex

5. Molecular dynamics analysis to evaluate docking pose prediction

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