Extra precision docking, free energy calculation and molecular dynamics simulation studies of CDK2 inhibitors

DOI10.1016/J.JTBI.2013.05.014zbMath1397.92304OpenAlexW2047321776WikidataQ45751669 ScholiaQ45751669MaRDI QIDQ1790820

Sanjeev Kumar Singh, Ravikumar Muttineni, Sunil Kumar Tripathi

Publication date: 4 October 2018

Published in: Journal of Theoretical Biology (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/j.jtbi.2013.05.014

zbMATH Keywords

binding free energycell-cyclebiological activityMM-GBSAglide XP docking

Mathematics Subject Classification ID

Kinetics in biochemical problems (pharmacokinetics, enzyme kinetics, etc.) (92C45) Biochemistry, molecular biology (92C40)

Uses Software

• DESMOND

Cites Work

• Zonal methods for the parallel execution of range-limited \(N\)-body simulations

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