Calculation of the "absolute" free energy of a β-hairpin in an all-atom force field

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Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
10:29

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

Published on: May 9, 2025

Konstantin V Klenin1, Wolfgang Wenzel

  • 1Steinbuch Centre for Computing, Karlsruhe Institute of Technology, P.O. Box 3640, D-76021 Karlsruhe, Germany. konstantin.klenin@kit.edu

The Journal of Chemical Physics
|August 10, 2013
PubMed

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