From laws of inference to protein folding dynamics

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Title:	From laws of inference to protein folding dynamics
Authors:	Tseng,CY;Yu,CP;Lee,HC
Contributors:	系統生物與生物資訊研究所
Keywords:	TRP-CAGE;INFORMATION GEOMETRY;MOLECULAR-DYNAMICS;MINIPROTEIN;SIMULATION;MODEL;TIME
Date:	2010
Issue Date:	2012-03-27 18:20:31 (UTC+8)
Publisher:	國立中央大學
Abstract:	Protein folding dynamics is one of major issues constantly investigated in the study of protein functions. The molecular dynamic (MD) simulation with the replica exchange method (REM) is a common theoretical approach considered. Yet a trade-off in applying the REM is that the dynamics toward the native configuration in the simulations seems lost. In this work, we show that given REM-MD simulation results, protein folding dynamics can be directly derived from laws of inference. The applicability of the resulting approach, the entropic folding dynamics, is illustrated by investigating a well-studied Trp-cage peptide. Our results are qualitatively comparable with those from other studies. The current studies suggest that the incorporation of laws of inference and physics brings in a comprehensive perspective on exploring the protein folding dynamics.
Relation:	PHYSICAL REVIEW E
Appears in Collections:	[Institute of Systems Biology and Bioinformatics] journal & Dissertation

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