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 GaoJiangsu Key Laboratory of New Drug Research and Clinical Pharmacy, Xuzhou Medical University, Xuzhou, P. R. China; Correspondence[email protected] [email protected]

http://orcid.org/0000-0001-6723-0490 View further author information

Yan WangJiangsu Key Laboratory of New Drug Research and Clinical Pharmacy, Xuzhou Medical University, Xuzhou, P. R. China; View further author information

Qingqing ChenJiangsu Key Laboratory of New Drug Research and Clinical Pharmacy, Xuzhou Medical University, Xuzhou, P. R. China; View further author information

Ruosi YaoDepartment of Hematology, The Affiliated Hospital of Xuzhou Medical University, Xuzhou, P. R. China; ;Blood Diseases Institute Xuzhou Medical University, Xuzhou, P. R. ChinaView further author information

Abstract

Communicated by Ramaswamy H. Sarma

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No potential conflict of interest was reported by the authors.

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Funding

This work was supported by National Natural Science Foundation of China (NSFC; 21708033, 81600173); Natural Science Foundation of Jiangsu Province (BK20160230); and Postdoctoral Science Foundation of China (2018T110554).

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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

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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

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