Bias-Exchange Metadynamics Simulation of Membrane Permeation of 20 Amino Acids

Thermodynamics of the permeation of amino acids from water to lipid bilayers is an important first step for understanding the mechanism of cell-permeating peptides and the thermodynamics of membrane protein structure and stability. In this work, we employed bias-exchange metadynamics simulations to...

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Veröffentlicht in:	International journal of molecular sciences 2018-03, Vol.19 (3), p.885
Hauptverfasser:	Cao, Zanxia, Bian, Yunqiang, Hu, Guodong, Zhao, Liling, Kong, Zhenzhen, Yang, Yuedong, Wang, Jihua, Zhou, Yaoqi
Format:	Artikel
Sprache:	eng
Schlagworte:	1,2-Dipalmitoylphosphatidylcholine - chemistry 1,2-Dipalmitoylphosphatidylcholine - metabolism Amino acids Amino Acids - chemistry Amino Acids - metabolism Bias Cell Membrane - chemistry Cell Membrane - metabolism Cell Membrane Permeability Computer applications Computer simulation Correlation coefficients Dipalmitoyl phosphatidylcholine Energy Transfer Free energy Hydrophobic and Hydrophilic Interactions Lipid bilayers Lipid Bilayers - chemistry Lipid Bilayers - metabolism Lipids Membrane proteins Membrane Proteins - chemistry Membrane Proteins - ultrastructure Models, Biological Molecular Dynamics Simulation Peptides Protein structure Proteins Statistics as Topic Structural stability Thermodynamics Water - chemistry Water - metabolism
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