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QM/MM and MM MD simulations on decontamination of the V-type nerve agent VX by phosphotriesterase: toward a comprehensive understanding of steroselectivity and activity.
Fan, Fangfang; Zheng, Yongchao; Fu, Yuzhuang; Zhang, Yuwei; Zheng, He; Lyu, Changjiang; Chen, Linyu; Huang, Jun; Cao, Zexing.
Afiliação
  • Fan F; Key Laboratory of Chemical and Biological Processing Technology for Farm Products of Zhejiang Province, Zhejiang Provincial Collaborative Innovation Center of Agricultural Biological Resources Biochemical Manufacturing, School of Biological and Chemical Engineering, Zhejiang University of Science an
  • Zheng Y; State Key Laboratory of Physical Chemistry of Solid Surfaces and Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 360015, P. R. China.
  • Fu Y; State Key Laboratory of NBC Protection for Civilian, Beijing 102205, P. R. China.
  • Zhang Y; State Key Laboratory of Physical Chemistry of Solid Surfaces and Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 360015, P. R. China.
  • Zheng H; State Key Laboratory of Physical Chemistry of Solid Surfaces and Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 360015, P. R. China.
  • Lyu C; State Key Laboratory of NBC Protection for Civilian, Beijing 102205, P. R. China.
  • Chen L; Key Laboratory of Chemical and Biological Processing Technology for Farm Products of Zhejiang Province, Zhejiang Provincial Collaborative Innovation Center of Agricultural Biological Resources Biochemical Manufacturing, School of Biological and Chemical Engineering, Zhejiang University of Science an
  • Huang J; Key Laboratory of Chemical and Biological Processing Technology for Farm Products of Zhejiang Province, Zhejiang Provincial Collaborative Innovation Center of Agricultural Biological Resources Biochemical Manufacturing, School of Biological and Chemical Engineering, Zhejiang University of Science an
  • Cao Z; Key Laboratory of Chemical and Biological Processing Technology for Farm Products of Zhejiang Province, Zhejiang Provincial Collaborative Innovation Center of Agricultural Biological Resources Biochemical Manufacturing, School of Biological and Chemical Engineering, Zhejiang University of Science an
Phys Chem Chem Phys ; 24(18): 10933-10943, 2022 May 11.
Article em En | MEDLINE | ID: mdl-35466335
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Substâncias para a Guerra Química / Hidrolases de Triester Fosfórico / Agentes Neurotóxicos Limite: Humans Idioma: En Revista: Phys Chem Chem Phys Assunto da revista: BIOFISICA / QUIMICA Ano de publicação: 2022 Tipo de documento: Article
Texto completo
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Substâncias para a Guerra Química / Hidrolases de Triester Fosfórico / Agentes Neurotóxicos Limite: Humans Idioma: En Revista: Phys Chem Chem Phys Assunto da revista: BIOFISICA / QUIMICA Ano de publicação: 2022 Tipo de documento: Article