Free Energy Calculation of the Peptide-Membrane Interactions - Prof. Hu Dan, Institute of Natural Sciences and Department of Mathematics
Project:  Free Energy Calculation of the Peptide-Membrane Interactions
Abstract:  In this study, we focus on the interaction between bio-membranes and membrane peptides, in particular the antimicrobial peptides. These interactions are typical rare events driven by thermal fluctuation that usually involves a long reaction time (in the sense of microscopic time scale). As a result, molecular dynamics simulation cannot be directly applied in the simulation of these processes without combining with suitable free energy calculation methods. Meanwhile, due to the complexity of these processes, multiple reaction coordinates that are usually not known a priori should be used in the study of these processes. Therefore, there is a crucial need in the improvements in free energy calculation methods.
In this study, we will develop a multi-step free energy calculation method that can reduce the difficulty in seeking for the reaction coordinates and can be applied in the study of the complex peptide-membrane interactions, such as the membrane translocation and dimerization of antimicrobial peptides. Our work will lead to a clear understanding in the antimicrobial mechanism of peptides.
Research team: 
  1. Dan Hu Institute of Natural Sciences and Department of Mathematics Distinguished Research Fellow Group leader, simulation methods designing, and result analysis
  2. Dongqing Wei School of Life Sciences and Biotechnology Professor Group leader
  3. Yukun Wang School of Life Sciences and Biotechnology Ph.D student Simulation methods designing, simulation, and result analysis
  4. Huiyuan Zhang School of Life Sciences and Biotechnology Ph.D student Simulation, and result analysis
  5. Yanjing Wang School of Life Sciences and Biotechnology Ph.D student Simulation, and result analysis
  6. Tangzhen Zhao School of Life Sciences and Biotechnology Master student Simulation, and result analysis

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