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.
Jian GaoYan WangQingqing ChenRuosi YaoPublished in: Journal of biomolecular structure & dynamics (2019)
Communicated by Ramaswamy H. Sarma.