Simultaneous computation of free energies and kinetics of rare events Export

@article{citeulike:2503818, abstract = {We introduce a method to evaluate simultaneously the reaction rate constant and the free energy profile of a process in a complex environment. The method employs the partial path transition interface sampling technique we recently developed for the calculation of rate constants in diffusive systems. We illustrate the applicability of the technique by studying a simple dimer in a repulsive fluid, and show that the free energy can be obtained at no additional computational cost.}, author = {Moroni, Daniele and van Erp, Titus S. and Bolhuis, Peter G.}, citeulike-article-id = {2503818}, citeulike-linkout-0 = {http://scitation.aip.org/getabs/servlet/GetabsServlet?prog=normal&id=PLEEE8000071000005056709000001&idtype=cvips&gifs=yes}, citeulike-linkout-1 = {http://link.aps.org/abstract/PRE/v71/e056709}, citeulike-linkout-2 = {http://dx.doi.org/10.1103/PhysRevE.71.056709}, doi = {10.1103/PhysRevE.71.056709}, journal = {Physical Review E (Statistical, Nonlinear, and Soft Matter Physics)}, keywords = {free-energy, kinetics}, number = {5}, posted-at = {2008-03-10 17:57:32}, priority = {2}, publisher = {APS}, title = {Simultaneous computation of free energies and kinetics of rare events}, url = {http://dx.doi.org/10.1103/PhysRevE.71.056709}, volume = {71}, year = {2005} }

TY - JOUR ID - citeulike:2503818 L3 - citeulike-article-id:2503818 N2 - We introduce a method to evaluate simultaneously the reaction rate constant and the free energy profile of a process in a complex environment. The method employs the partial path transition interface sampling technique we recently developed for the calculation of rate constants in diffusive systems. We illustrate the applicability of the technique by studying a simple dimer in a repulsive fluid, and show that the free energy can be obtained at no additional computational cost. IS - 5 JF - Physical Review E (Statistical, Nonlinear, and Soft Matter Physics) TI - Simultaneous computation of free energies and kinetics of rare events PB - APS VL - 71 KW - free-energy KW - kinetics AU - Moroni, Daniele AU - van Erp, Titus AU - Bolhuis, Peter PY - 2005/// UR - http://dx.doi.org/10.1103/PhysRevE.71.056709 ER -