Polarizable Force Field Development of Lipid Molecules and their Applications

来源 :数学生物物理及分子生物学研讨会(The Mathematical Biophysics and Molecular Bi | 被引量 : 0次 | 上传用户:nizhongyu
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  Polarizable force field development of lipid molecules and their applica-tions Abstract: Structure,dynamics and functions of membrane proteins are reg-ulated precisely by their environments including lipids and membrane components.Point charge model of traditional force field cannot reproduce correct experimental measurements of ion conductance of membrane channels,for example,gramicidin A.This is a challenging problem for molecular modeling.AMOEBA force field is multipole expansion-based polarizable force field and has been approved to be accurate.The combination of AMOEBA with GPU and en-hanced sampling algorithm has showed that the computational efficiency can be improved and used for large membrane proteins.We have developed and validat-ed ANOEBA polarizable force field for lipids and cholesterol.The ppplication for ion conductance of gramicidin A showed that it can reproduce experimental results accurately and better than all other traditional point charge models.It has been used to study the functional mechanism of GLUT1 and other complicated membrane proteins.
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