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Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
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Fast, metadynamics-based method for prediction of the stereochemistry-dependent relative free energies of

Anita Plazinska1, Wojciech Plazinski, Krzysztof Jozwiak

  • 1Department of Chemistry, Faculty of Pharmacy, Laboratory of Medicinal Chemistry and Neuroengineering, Medical University of Lublin, W. Chodzki Street, 4a, 20-093, Lublin, Poland.

Journal of Computational Chemistry
|March 12, 2014
PubMed

Keywords:
affinity constantchiral ligandsligandmolecular dynamicsprotein bindingreplica-exchange molecular dynamics

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