Estimating the ligand‐binding affinity via λ‐dependent umbrella sampling simulations
Author:
Affiliation:
1. Laboratory of Theoretical and Computational Biophysics Ton Duc Thang University Ho Chi Minh City Vietnam
2. Faculty of Applied Science Ton Duc Thang University Ho Chi Minh City Vietnam
Funder
National Foundation for Science and Technology Development
Publisher
Wiley
Subject
Computational Mathematics,General Chemistry
Link
https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.26439
Reference76 articles.
1. Computer-Aided Drug Design
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5. Relationship between the inhibition constant (KI) and the concentration of inhibitor which causes 50 per cent inhibition (I50) of an enzymatic reaction
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