Protein Conformational Transitions from All-Atom Adaptively Biased Path Optimization.

Wu, Heng; Post, Carol Beth

Wu, Heng; Post, Carol Beth.

Affiliation

Wu H; Department of Medicinal Chemistry and Molecular Pharmacology, Markey Center for Structural Biology, Purdue Center for Cancer Research , Purdue University , West Lafayette , Indiana 47907 , United States.
Post CB; Department of Medicinal Chemistry and Molecular Pharmacology, Markey Center for Structural Biology, Purdue Center for Cancer Research , Purdue University , West Lafayette , Indiana 47907 , United States.

J Chem Theory Comput ; 14(10): 5372-5382, 2018 Oct 09.

Article in En | MEDLINE | ID: mdl-30222340

Subject(s)

Proteins/metabolism; Animals; Chickens; Entropy; Escherichia coli/chemistry; Escherichia coli/enzymology; Escherichia coli/metabolism; Estrogen Receptor alpha/agonists; Estrogen Receptor alpha/antagonists & inhibitors; Estrogen Receptor alpha/chemistry; Estrogen Receptor alpha/metabolism; Ligands; Molecular Dynamics Simulation; Protein Binding; Protein Conformation/drug effects; Proteins/chemistry; Tetrahydrofolate Dehydrogenase/chemistry; Tetrahydrofolate Dehydrogenase/metabolism; Triose-Phosphate Isomerase/chemistry; Triose-Phosphate Isomerase/metabolism

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Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: Proteins Type of study: Prognostic_studies Limits: Animals Language: En Journal: J Chem Theory Comput Year: 2018 Type: Article Affiliation country: United States

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