Citation: CAO Liao-Ran, ZHANG Chun-Yu, ZHANG Ding-Lin, CHU Hui-Ying, ZHANG Yue-Bin, LI Guo-Hui. Recent Developments in Using Molecular Dynamics Simulation Techniques to Study Biomolecules[J]. Acta Physico-Chimica Sinica, ;2017, 33(7): 1354-1365. doi: 10.3866/PKU.WHXB201704144 shu

Recent Developments in Using Molecular Dynamics Simulation Techniques to Study Biomolecules

1.
Laboratory of Molecular Modeling and Design, State key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, Liaoning Province, P. R. China;
2.
Liaohe Oil Field General Hospital, Panjin 124010, Liaoning Province, P. R. China

Received Date: 1 December 2016
Revised Date: 21 March 2017

Fund Project: The project was supported by the National Natural Science Foundation of China (21573217, 91430110, 31370714, 21625302).

Molecular dynamics simulation (MDS) has gained increasing importance in current-day scientific research, as the supplement, guidance, or even replacement of experiments. In this review, we briefly introduce the history of the development of molecular dynamics simulation, focusing on recent progress including new-generation force fields, modern enhanced sampling schemes, and application for the investigation of complex biomolecules.
- Molecular dynamics simulation,
- Force field,
- Enhanced sampling,
- Enzyme reaction
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沈阳化工大学材料科学与工程学院沈阳 110142