Free energy profiles from single-molecule pulling experiments

被引：122
作者：
Hummer, Gerhard [1 ]
Szabo, Attila [1 ]
机构：
[1] NIDDK, Chem Phys Lab, NIH, Bethesda, MD 20892 USA
来源：
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA | 2010年 / 107卷 / 50期
基金：
美国国家卫生研究院;
关键词：
atomic force microscope; force spectroscopy; free energy calculation; nonequilibrium work relations; steered molecular dynamics; JARZYNSKIS EQUALITY; FORCE SPECTROSCOPY; RNA MOLECULES; EQUILIBRIUM; SIMULATION; LANDSCAPE; FULL;
D O I：
10.1073/pnas.1015661107
中图分类号：
O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];
学科分类号：
07 ; 0710 ; 09 ;
摘要：
Nonequilibrium pulling experiments provide detailed information about the thermodynamic and kinetic properties of molecules. We show that unperturbed free energy profiles as a function of molecular extension can be obtained rigorously from such experiments without using work-weighted position histograms. An inverse Weierstrass transform is used to relate the system free energy obtained from the Jarzynski equality directly to the underlying molecular free energy surface. An accurate approximation for the free energy surface is obtained by using the method of steepest descent to evaluate the inverse transform. The formalism is applied to simulated data obtained from a kinetic model of RNA folding, in which the dynamics consists of jumping between linker-dominated folded and unfolded free energy surfaces.
引用
收藏
页码：21441 / 21446
页数：6
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