Benzene Probes in Molecular Dynamics Simulations Reveal Novel Binding Sites for Ligand Design.

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第一作者： Yaw Sing,Tan

第一单位： Bioinformatics Institute, Agency for Science, Technology and Research (A*STAR) , 30 Biopolis Street, #07-01 Matrix, Singapore 138671.

作者： Yaw Sing,Tan ^[1] ; Judith,Reeks ^[2] ; Christopher J,Brown ^[3] ; Dawn,Thean ^[3] ; Fernando Jose,Ferrer Gago ^[3] ; Tsz Ying,Yuen ^[4] ; Eunice Tze Leng,Goh ^[5] ; Xue Er Cheryl,Lee ^[3] ; Claire E,Jennings ^[2] ; Thomas L,Joseph ^[1] ; Rajamani,Lakshminarayanan ^[5] ; David P,Lane ^[3] ; Martin E M,Noble ^[2] ; Chandra S,Verma ^[6]

作者单位： Bioinformatics Institute, Agency for Science, Technology and Research (A*STAR) , 30 Biopolis Street, #07-01 Matrix, Singapore 138671. ^[1] Northern Institute for Cancer Research, Newcastle University , Framlington Place, Newcastle upon Tyne NE2 4HH, U.K. ^[2] p53 Laboratory, A*STAR , 8A Biomedical Grove, #06-04/05 Neuros/Immunos, Singapore 138648. ^[3] Institute of Chemical & Engineering Sciences, A*STAR , 8 Biomedical Grove, #07-01 Neuros, Singapore 138665. ^[4] Singapore Eye Research Institute , 11 Third Hospital Avenue, Singapore 168751. ^[5] Bioinformatics Institute, Agency for Science, Technology and Research (A*STAR) , 30 Biopolis Street, #07-01 Matrix, Singapore 138671.;Department of Biological Sciences, National University of Singapore , 14 Science Drive 4, Singapore 117543.;School of Biological Sciences, Nanyang Technological University , 60 Nanyang Drive, Singapore 637551. ^[6]

主题词苯(Benzene);结合部位(Binding Sites);配体(Ligands);模型, 分子(Models, Molecular);分子动力学模拟(Molecular Dynamics Simulation);蛋白质结合(Protein Binding)

DOI 10.1021/acs.jpclett.6b01525

PMID 27532490

发布时间 2022-01-29

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