Integrating molecular dynamics simulation and molecular mechanics/generalized Born surface area calculation into pharmacophore modeling: a case study on the proviral integration site for Moloney murine leukemia virus (Pim)-1 kinase inhibitors.

Authors :: Gao J
Wang Y
Chen Q
Yao R
Source :: Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2020 Feb; Vol. 38 (2), pp. 581-588. Date of Electronic Publication: 2019 Feb 07.
Publication Year :: 2020
Abstract: Communicated by Ramaswamy H. Sarma.

Subjects :: Proviruses drug effects
Thermodynamics
Virus Integration drug effects
Molecular Dynamics Simulation
Moloney murine leukemia virus enzymology
Protein Kinase Inhibitors pharmacology
Proto-Oncogene Proteins c-pim-1 antagonists & inhibitors
Proviruses physiology
Virus Integration physiology

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