The effect of multiple simulation parameters on MM/PBSA performance for binding affinity prediction of CB1 cannabinoid receptor agonists and antagonists-Reference-Cited by-同舟云学术

The effect of multiple simulation parameters on MM/PBSA performance for binding affinity prediction of CB1 cannabinoid receptor agonists and antagonists

Published:2020-06-25 Issue:5 Volume:96 Page:1244-1254
ISSN:1747-0277
Container-title:Chemical Biology & Drug Design
language:en
Short-container-title:Chem Biol Drug Des

Author:

Loo Jason S. E.¹²^ORCID,Yong Amelia Y. Y.²,Yong Yen Nee²

Affiliation:

1. Center for Drug Discovery and Molecular Pharmacology Faculty of Health and Medical Sciences Taylor’s University Subang Jaya Selangor Malaysia

2. School of Pharmacy Faculty of Health and Medical Sciences Taylor’s University Subang Jaya Selangor Malaysia

Funder

Taylor's University

Publisher

Wiley

Subject

Molecular Medicine,Biochemistry,Drug Discovery,Pharmacology,Organic Chemistry

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1111/cbdd.13733

Reference55 articles.

1. GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers

2. Blurred Boundaries: The Therapeutics and Politics of Medical Marijuana

3. Assessment of Solvation Effects on Calculated Binding Affinity Differences: Trypsin Inhibition by Flavonoids as a Model System for Congeneric Series.

4. Assessing the performance of the MM/PBSA and MM/GBSA methods. 6. Capability to predict protein–protein binding free energies and re-rank binding poses generated by protein–protein docking

5. Interaction Entropy: A New Paradigm for Highly Efficient and Reliable Computation of Protein–Ligand Binding Free Energy

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