منابع مشابه
Transition Path Sampling
Often, the dynamics of complex condensed materials is characterized by the presence of a wide range of different time scales, complicating the study of such processes with computer simulations. Consider, for instance, dynamical processes occurring in liquid water. Here, the fastest molecular processes are intramolecular vibrations with periods in the 10-20 fs range. The translational and rotati...
متن کاملSteered transition path sampling.
We introduce a path sampling method for obtaining statistical properties of an arbitrary stochastic dynamics. The method works by decomposing a trajectory in time, estimating the probability of satisfying a progress constraint, modifying the dynamics based on that probability, and then reweighting to calculate averages. Because the progress constraint can be formulated in terms of occurrences o...
متن کاملTransition Path Sampling Methods
Transition path sampling, based on a statistical mechanics in trajectory space, is a set of computational methods for the simulation of rare events in complex systems. In these lecture notes we give an overview of these techniques and describe their statistical mechanical basis as well as their application.
متن کاملMultiple state transition path sampling.
We developed a multiple state transition path sampling (TPS) approach in which it is possible to simultaneously sample pathways connecting a number of different stable states. Based on the original formulation of the TPS we have extended the path ensemble to include trajectories connecting not only two distinct stable states but any two states defined within a system. The multiple state TPS app...
متن کاملTransition-path sampling of -hairpin folding
We examine the dynamical folding pathways of the C-terminal -hairpin of protein G-B1 in explicit solvent at room temperature by means of a transition-path sampling algorithm. In agreement with previous free-energy calculations, the resulting path ensembles reveal a folding mechanism in which the hydrophobic residues collapse first followed by backbone hydrogen-bond formation, starting with the ...
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ژورنال
عنوان ژورنال: Physical Review Letters
سال: 2018
ISSN: 0031-9007,1079-7114
DOI: 10.1103/physrevlett.120.250601