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Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
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Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis

Published on: June 20, 2025

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To the fast calculation of the solvation free energy. Combining expanded ensembles with L2MC

Alexei Nikitin1, Vladislava Milchevskaya2, Alexander Lyubartsev3

  • 1Engelhardt Institute of Molecular Biology, Russian Academy of Sciences, Moscow, Russian Federation.

Journal of Computational Chemistry
|February 22, 2021
PubMed

Keywords:
Monte Carloalgorithmexpanded ensemblesfree energymolecular dynamics

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