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Molecular docking and molecular dynamics simulation studies to identify potent AURKA inhibitors: assessing the performance of density functional theory, MM-GBSA and mass action kinetics calculations.
Chinnasamy, Sathishkumar; Selvaraj, Gurudeeban; Kaushik, Aman Chandra; Kaliamurthi, Satyavani; Chandrabose, Selvaraj; Singh, Sanjeev Kumar; Thirugnanasambandam, Ramanathan; Gu, Keren; Wei, Dong-Qing.
Afiliación
  • Chinnasamy S; State Key Laboratory of Microbial Metabolism, School of Life Sciences and Biotechnology, and Joint Laboratory of International Cooperation in Metabolic and Developmental Sciences, Ministry of Education, Shanghai Jiao Tong University, Shanghai, China.
  • Selvaraj G; Center of Interdisciplinary Science-Computational Life Sciences, College of Food Science and Engineering, Henan University of Technology, Zhengzhou, Henan, China.
  • Kaushik AC; Peng Cheng Laboratory, Shenzhen, Guangdong, China.
  • Kaliamurthi S; College of Chemistry, Chemical Engineering and Environment, Henan University of Technology, Zhengzhou, Henan, China.
  • Chandrabose S; State Key Laboratory of Microbial Metabolism, School of Life Sciences and Biotechnology, and Joint Laboratory of International Cooperation in Metabolic and Developmental Sciences, Ministry of Education, Shanghai Jiao Tong University, Shanghai, China.
  • Singh SK; Center of Interdisciplinary Science-Computational Life Sciences, College of Food Science and Engineering, Henan University of Technology, Zhengzhou, Henan, China.
  • Thirugnanasambandam R; Peng Cheng Laboratory, Shenzhen, Guangdong, China.
  • Gu K; College of Chemistry, Chemical Engineering and Environment, Henan University of Technology, Zhengzhou, Henan, China.
  • Wei DQ; Department of Bioinformatics, School of Biological Sciences, Alagappa University, Karaikkudi, Tamil Nadu, India.
J Biomol Struct Dyn ; 38(14): 4325-4335, 2020 Sep.
Article en En | MEDLINE | ID: mdl-31583965
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Simulación de Dinámica Molecular / Aurora Quinasa A Idioma: En Revista: J Biomol Struct Dyn Año: 2020 Tipo del documento: Article País de afiliación: China
Texto completo
Añadir a Mi BVS
Imprimir
XML
PubMed Links
Buscar en Google

Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Simulación de Dinámica Molecular / Aurora Quinasa A Idioma: En Revista: J Biomol Struct Dyn Año: 2020 Tipo del documento: Article País de afiliación: China