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Atomevo: a web server combining protein modelling, docking, molecular dynamic simulation and MMPBSA analysis of Candida antarctica lipase B (CalB) fusion protein.
Hao, Jin-Heng; Zheng, Dun-Jin; Ye, Yu-Hao; Yu, Jie-Ting; Li, Xin-Yao; Xiong, Mei-Jie; Jiang, Wen-Hao; He, Kang-Ping; Li, Pei-Yu; Lv, Yong-Si; Gu, Wei-Ming; Lai, Lin-Hao; Wu, Yi-Da; Cao, Shi-Lin.
Afiliación
  • Hao JH; Guangdong Key Laboratory of Food Intelligent Manufacturing, School of Food Science and Technology, Foshan University, Foshan, 528000, China.
  • Zheng DJ; School of Food Science and Technology, Foshan University, Foshan, 528225, Guangdong, China.
  • Ye YH; Guangdong Key Laboratory of Food Intelligent Manufacturing, School of Food Science and Technology, Foshan University, Foshan, 528000, China.
  • Yu JT; School of Food Science and Technology, Foshan University, Foshan, 528225, Guangdong, China.
  • Li XY; School of Food Science, South China Agricultural University, Guangzhou, 510642, China.
  • Xiong MJ; Guangdong Key Laboratory of Food Intelligent Manufacturing, School of Food Science and Technology, Foshan University, Foshan, 528000, China.
  • Jiang WH; School of Food Science and Technology, Foshan University, Foshan, 528225, Guangdong, China.
  • He KP; Guangdong Key Laboratory of Food Intelligent Manufacturing, School of Food Science and Technology, Foshan University, Foshan, 528000, China.
  • Li PY; School of Food Science and Technology, Foshan University, Foshan, 528225, Guangdong, China.
  • Lv YS; Guangdong Key Laboratory of Food Intelligent Manufacturing, School of Food Science and Technology, Foshan University, Foshan, 528000, China.
  • Gu WM; Guangdong Key Laboratory of Food Intelligent Manufacturing, School of Food Science and Technology, Foshan University, Foshan, 528000, China.
  • Lai LH; Guangdong Key Laboratory of Food Intelligent Manufacturing, School of Food Science and Technology, Foshan University, Foshan, 528000, China.
  • Wu YD; Guangdong Key Laboratory of Food Intelligent Manufacturing, School of Food Science and Technology, Foshan University, Foshan, 528000, China.
  • Cao SL; Guangdong Key Laboratory of Food Intelligent Manufacturing, School of Food Science and Technology, Foshan University, Foshan, 528000, China.
Bioresour Bioprocess ; 9(1): 53, 2022 May 13.
Article en En | MEDLINE | ID: mdl-38647745
ABSTRACT
Although current computational biology software is available and has prompted the development of enzyme-substrates simulation, they are difficult to install and inconvenient to use. This makes the time-consuming and error-prone process. By far there is still a lack of a complete tool which can provide a one-stop service for the enzyme-substrates simulation process. Hence, in this study, several computational biology software was extended development and integrated as a website toolbox named Atomevo. The Atomevo is a free web server providing a user-friendly interface for enzyme-substrates simulation (1) protein homologous modeling; (2) parallel docking module of Autodock Vina 1.2; (3) automatic modeling builder for Gromacs molecular dynamics simulation package; and (4) Molecular Mechanics/Poisson-Boltzmann Surface Area (MMPBSA) analysis module for receptor-ligand binding affinity analysis. We officially launched the web server and provided instructions through a case for the design and simulation of Candida antarctica lipase B (CalB) fusion protein called Maltose Binding Protein-Thioredoxin A-Candida antarctica lipase B (MBP-TrxA-CalB).
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Texto completo: 1 Colección: 01-internacional Banco de datos: MEDLINE Idioma: En Revista: Bioresour Bioprocess Año: 2022 Tipo del documento: Article País de afiliación: China
Texto completo
Imprimir
XML
PubMed Links
Buscar en Google

Texto completo: 1 Colección: 01-internacional Banco de datos: MEDLINE Idioma: En Revista: Bioresour Bioprocess Año: 2022 Tipo del documento: Article País de afiliación: China