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Updated: Jun 18, 2025

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
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Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors

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BAT2: an Open-Source Tool for Flexible, Automated, and Low Cost Absolute Binding Free Energy Calculations

Germano Heinzelmann1, David J Huggins2,3, Michael K Gilson4

  • 1Departamento de Fisica, Universidade Federal de Santa Catarina, Florianopolis 88040-970, Brasil.

Journal of Chemical Theory and Computation
|August 1, 2024
PubMed

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