A Comparative Linear Interaction Energy and MM/PBSA Study on SIRT1–Ligand Binding Free Energy Calculation

[Image: see text] Binding free energy (ΔG(bind)) computation can play an important role in prioritizing compounds to be evaluated experimentally on their affinity for target proteins, yet fast and accurate ΔG(bind) calculation remains an elusive task. In this study, we compare the performance of two...

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Bibliographic Details
Published in:J Chem Inf Model
Main Authors: Rifai, Eko Aditya, van Dijk, Marc, Vermeulen, Nico P. E., Yanuar, Arry, Geerke, Daan P.
Format: Artigo
Language:Inglês
Published: American Chemical Society 2019
Online Access:https://ncbi.nlm.nih.gov/pmc/articles/PMC6759767/
https://ncbi.nlm.nih.gov/pubmed/31461271
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jcim.9b00609
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