Calculating transition and reaction rates with nonequilibrium work measurements

26th IUPAP Conference on Computational Physics

物理学;计算机科学

Moradi, Mahmoud^1 ; Sagui, Celeste^2 ; Roland, Christopher^2

Beckman Institute, University of Illinois, Urbana

IL

61801, United States^1

Center for High Performance Simulations (CHiPS), Department of Physics, North Carolina State University, Raleigh

NC

27695, United States^2

关键词: Example based;    Nonequilibrium work;    Steered molecular dynamics;    Transition path theories;    Transition pathway;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/640/1/012014/pdf
DOI  :  10.1088/1742-6596/640/1/012014

学科分类：计算机科学（综合）

来源: IOP

【 摘 要 】

By combining elements of the nonequilibrium work theorem with Transition Path Theory (TPT), we have developed a formalism for investigating transition pathways and probabilities that may effectively be implemented by means of Steered Molecular Dynamics (SMD) simulations. The workings of this formalism are illustrated by means a simple example based on a diproline peptide.