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Molecular Insights into Distinct membrane-insertion Behaviors and Mechanisms of 20 Amino Acids:an All-atom MD Simulation Study

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Chemical Research in Chinese Universities 2023年第5期39卷 829-839页

作者： TU Wenqiang DONG Xuewei OU Luping ZHANG Xinke YUAN Bing YANG Kai Center for Soft Condensed Matter Physics and Interdisciplinary Research&School of Physical Science and Technology Soochow UniversitySuzhou 215006P.R.China Songshan Lake Materials Laboratory Dongguan 523808P.R.China State Key Laboratory of Surface Physics and Department of Physics Fudan UniversityShanghai 200433P.R.China

Interfacial interactions of proteins with cell membranes play important roles in fundamental physiological processes of *** binding of proteins to membranes involves interactions between amino acids and ***,the mechanism underlying amino acids'membrane behavior remains ***,all-atom molecular dynamic simulations were applied to comprehensively investigating the molecular details of interactions between 20 amino acids with DOPC *** results show that 20 amino acids exhibit distinct membrane insertion activities,which are not simply determined by the side chain properties of amino *** Tyr/Phe/Trp,hydrophobic Val/Ile/Leu/Met,positively-charged Arg and hydrophilic Cys exhibit significantly strong membrane insertion capacities with different characteristic insertion depths and insertion ***,hydrophobic Ala,positively-charged His/Lys,hydrophilic Asn/Ser/Gln/Thr,negatively-charged Asp/Glu and Pro/Gly have low membrane insertion *** the chemical structures and interaction details of amino acids with membranes,we suggest that the abundance and diversity of interaction sites and types,the synergistic effect of hydrophilic and hydrophobic interactions of amino acids with membranes and the structural flexibility of amino acids are key factors for determining membrane insertion capabilities and characteristics of amino *** study sheds light on the atomic mechanism of interactions between single amino acids and membranes.

关键词： Amino acid-membrane interaction membrane insertion capability insertion depth and angle Molecular dynamic simulation

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