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Biological and Medicinal Chemistry

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enhanced sampling method

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2 results in Keywords: enhanced sampling method

Biological and Medicinal Chemistry

Potential Drug Candidates for SARS-CoV-2 Using Computational Screening and Enhanced Sampling Methods

Sadanandam Namsani, Debabrata Pramanik, Mohd Aamir Khan, Sudip Roy, Jayant Singh

Version 3 posted 25 August 2020

1,489

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1

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Biological and Medicinal Chemistry

Binding Free Energy of Protein/Ligand Complexes Calculated using Dissociation Parallel Cascade Selection Molecular Dynamics and Markov State Model

Hiroaki Hata, Duy Tran, Mohamed Marzouk, Akio Kitao

Version 1 posted 19 August 2021

517

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