Identifying Potential Ligand Binding Sites on Glycogen Synthase Kinase 3 Using Atomistic Cosolvent Simulations.

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作者： Debarati,DasGupta ^[1] ; Ramin,Mehrani ^[2] ; Heather A,Carlson ^[1] ; Sumit,Sharma ^[3]

作者单位： College of Pharmacy, University of Michigan, Ann Arbor, Michigan 48109, United States. ^[1] Department of Mechanical Engineering, Ohio University, Athens, Ohio 45701, United States. ^[2] Department of Chemical and Biomolecular Engineering, Ohio University, Athens, Ohio 45701, United States. ^[3]

关键词 GSK3 allosteric site mapping MixMD cosolvent simulations structure-based drug design

主题词糖原合成酶激酶3(Glycogen Synthase Kinase 3);配体(Ligands);结合部位(Binding Sites);分子动力学模拟(Molecular Dynamics Simulation)

DOI 10.1021/acsabm.2c01079

PMID 37141501

发布时间 2024-06-10

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ACS applied bio materials

2024年7卷2期

588-595页

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Identifying Potential Ligand Binding Sites on Glycogen Synthase Kinase 3 Using Atomistic Cosolvent Simulations.

ACS applied bio materials

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Identifying Potential Ligand Binding Sites on Glycogen Synthase Kinase 3 Using Atomistic Cosolvent Simulations.

ACS applied bio materials

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