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Progress in Chemistry 2012, Vol. 24 Issue (06): 1199-1213 Previous Articles   Next Articles

• Special Issue of Quantum Chemistry •

Enhanced Sampling Method in Molecular Simulations

Yang Lijiang1, Shao Qiang2, Gao Yiqin1   

  1. 1. College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China;
    2. Shanghai Institute of Materia Medica, Chinese Academy of Science, Shanghai 201203, China
  • Received: Revised: Online: Published:
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Molecular simulations play more and more important roles in the studies of chemistry, physics, biology and material sciences, etc. However, due to the limitations of the current computing power, there is still a huge gap between the timescale which can be reached in molecular simulations and that observed in the experiments. Applications of the enhanced sampling method can effectively extend the timescale being approached, so that it improves greatly the thermodynamics and kinetics calculation ability of the molecular simulations. In this paper, the developments and comparisons of the different enhanced sampling methods are introduced briefly, and then the integrated tempering enhanced sampling method (ITS) and its applications to the protein folding simulations are presented in details. At last, the new challenges and prospects in the field of the enhanced sampling methods' development and application are summarized. Contents
1 Introduction
2 Enhanced sampling in the energy and configuration space based on the integrated tempering method
3 Applications: thermodynamics studies of protein folding
4 Future developments
5 Summaries
Key words: molecular simulation, enhanced sampling, integrated tempering sampling, protein folding

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