Free energy reconstruction from nonequilibrium single-molecule pulling experiments

被引:747
作者
Hummer, G [1 ]
Szabo, A [1 ]
机构
[1] NIDDK, LCP, NIH, Bethesda, MD 20892 USA
关键词
D O I
10.1073/pnas.071034098
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
Laser tweezers and atomic force microscopes are increasingly used to probe the interactions and mechanical properties of individual molecules, Unfortunately, using such time-dependent perturbations to force rare molecular events also drives the system away from equilibrium, Nevertheless, we show how equilibrium free energy profiles can be extracted rigorously from repeated nonequilibrium force measurements on the basis of an extension of Jarzynski's remarkable identity between free energies and the irreversible work.
引用
收藏
页码:3658 / 3661
页数:4
相关论文
共 21 条
[1]   Reconstructing potential energy functions from simulated force-induced unbinding processes [J].
Balsera, M ;
Stepaniants, S ;
Izrailev, S ;
Oono, Y ;
Schulten, K .
BIOPHYSICAL JOURNAL, 1997, 73 (03) :1281-1287
[2]   Path-ensemble averages in systems driven far from equilibrium [J].
Crooks, GE .
PHYSICAL REVIEW E, 2000, 61 (03) :2361-2366
[3]   Transition path sampling and the calculation of rate constants [J].
Dellago, C ;
Bolhuis, PG ;
Csajka, FS ;
Chandler, D .
JOURNAL OF CHEMICAL PHYSICS, 1998, 108 (05) :1964-1977
[4]   OPTIMIZED MONTE-CARLO DATA-ANALYSIS [J].
FERRENBERG, AM ;
SWENDSEN, RH .
PHYSICAL REVIEW LETTERS, 1989, 63 (12) :1195-1198
[5]   Reconstructing potentials of mean force through time series analysis of steered molecular dynamics simulations [J].
Gullingsrud, JR ;
Braun, R ;
Schulten, K .
JOURNAL OF COMPUTATIONAL PHYSICS, 1999, 151 (01) :190-211
[6]   Binding pathway of retinal to bacterio-opsin: A prediction by molecular dynamics simulations [J].
Isralewitz, B ;
Izrailev, S ;
Schulten, K .
BIOPHYSICAL JOURNAL, 1997, 73 (06) :2972-2979
[7]   Nonequilibrium equality for free energy differences [J].
Jarzynski, C .
PHYSICAL REVIEW LETTERS, 1997, 78 (14) :2690-2693
[8]   Equilibrium free-energy differences from nonequilibrium measurements: A master-equation approach [J].
Jarzynski, C .
PHYSICAL REVIEW E, 1997, 56 (05) :5018-5035
[9]   Folding-unfolding transitions in single titin molecules characterized with laser tweezers [J].
Kellermayer, MSZ ;
Smith, SB ;
Granzier, HL ;
Bustamante, C .
SCIENCE, 1997, 276 (5315) :1112-1116
[10]   Mechanical unfolding intermediates in titin modules [J].
Marszalek, PE ;
Lu, H ;
Li, HB ;
Carrion-Vazquez, M ;
Oberhauser, AF ;
Schulten, K ;
Fernandez, JM .
NATURE, 1999, 402 (6757) :100-103