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4 results in Keywords: MM-PBSA

Theoretical and Computational Chemistry

A Benchmark of Popular Free Energy Approaches Revealing the Inhibitors Binding to SARS-CoV2 Mpro

Son Tung Ngo, Nguyen Minh Tam, Pham Minh Quan, Trung Hai Nguyen

Version 2 posted 28 December 2020

715

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Biological and Medicinal Chemistry

Insights to the Binding of a Selective Adenosine A3 Receptor Antagonist using Molecular Dynamics Simulations, Binding Free Energy Calculations and Mutagenesis

Panagiotis Lagarias, Kerry Barkan, Eva Tzortzini, Eleni Vrontaki, Margarita Stampelou, Graham Ladds, Antonios Kolocouris

Version 1 posted 05 August 2019

579

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Biological and Medicinal Chemistry

SARS-CoV-2 and MERS-CoV spike protein binding studies support stable mimic of bound 9-O-acetylated sialic acids

Lisa Oh, Ajit Varki, Xi Chen, Lee-Ping Wang

Version 1 posted 20 July 2022

182

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1

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Theoretical and Computational Chemistry

Endless Data for Drug Discovery Pipeline Validation for Free – Computational Chemistry’s Gift

Version 2 posted 28 October 2024

104

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