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Article

Molecular dynamics and Monte Carlo simulations for protein-ligand binding and inhibitor design.

Biochimica et biophysica acta - 1 May 2015

Cole Daniel J, Tirado-Rives Julian, Jorgensen William L

Abstract excerpt

BACKGROUND: Non-nucleoside inhibitors of HIV reverse transcriptase are an important component of treatment against HIV infection. Novel inhibitors are sought that increase potency against variants that contain the Tyr181Cys mutation. METHODS: Molecular dynamics based free energy perturbation simulations have been run to study factors that contribute to protein-ligand binding, and the results are compared with...

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Methodology Data sources Editorial policy Privacy About Contact Helena Bioinformatics

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Identifiers

PMID: 25196360
DOI: 10.1016/j.bbagen.2014.08.018
PMCID: PMC4339369

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