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Pathways and mechanism of MRTX1133 binding to KRAS G12D elucidated by molecular dynamics simulations and Markov state models.
Tu, Gao; Gong, Yaguo; Yao, Xiaojun; Liu, Qing; Xue, Weiwei; Zhang, Rong.
Affiliation
  • Tu G; Department of Pharmacy, The Second Affiliated Hospital, Army Medical University, 183 Xinqiao Road, Chongqing 400037, China; Dr. Neher's Biophysics Laboratory for Innovative Drug Discovery, State Key Laboratory of Quality Research in Chinese Medicine, Macau Institute for Applied Research in Medicine
  • Gong Y; Dr. Neher's Biophysics Laboratory for Innovative Drug Discovery, State Key Laboratory of Quality Research in Chinese Medicine, Macau Institute for Applied Research in Medicine and Health, Macau University of Science and Technology, Taipa, 999078, Macau.
  • Yao X; Centre for Artificial Intelligence Driven Drug Discovery, Faculty of Applied Sciences, Macao Polytechnic University, 999078, Macau. Electronic address: xjyao@mpu.edu.mo.
  • Liu Q; Suzhou Institute for Advance Research, University of Science and Technology of China, Suzhou, China.
  • Xue W; School of Pharmaceutical Sciences, Chongqing University, Chongqing 401331, China. Electronic address: xueww@cqu.edu.cn.
  • Zhang R; Department of Pharmacy, The Second Affiliated Hospital, Army Medical University, 183 Xinqiao Road, Chongqing 400037, China. Electronic address: zrcq73@tmmu.edu.cn.
Int J Biol Macromol ; 274(Pt 2): 133374, 2024 Aug.
Article in En | MEDLINE | ID: mdl-38925182
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Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: Protein Binding / Markov Chains / Proto-Oncogene Proteins p21(ras) / Molecular Dynamics Simulation Limits: Humans Language: En Journal: Int J Biol Macromol Year: 2024 Document type: Article Country of publication:
Fulltext
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Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: Protein Binding / Markov Chains / Proto-Oncogene Proteins p21(ras) / Molecular Dynamics Simulation Limits: Humans Language: En Journal: Int J Biol Macromol Year: 2024 Document type: Article Country of publication: