1999
DOI: 10.1021/jp983774z
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Stochastic Path Approach to Compute Atomically Detailed Trajectories:  Application to the Folding of C Peptide

Abstract: A novel method to compute long-time molecular dynamics trajectories is employed to study the folding kinetics of C peptide. The computational method makes it possible to use a time step larger by orders of magnitude compared to widely used molecular dynamics integrators. Rather than solving the trajectory in small time steps, the whole trajectory is optimized. The algorithm filters high-frequency modes that are modeled as Gaussian noise. The assumption of "Gaussian noise" is tested numerically in two cases and… Show more

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Cited by 101 publications
(89 citation statements)
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“…Path sampling approaches (5)(6)(7)(33)(34)(35)(36)(37)(38)(39)(40)(41)(42) can, in principle, employ models of any level of detail, without approximation to the correct statistical mechanics. The potential for efficiency in these approaches stems from an extreme separation of time scales: rare events are rare because they are infrequent, not because the events are slow.…”
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confidence: 99%
“…Path sampling approaches (5)(6)(7)(33)(34)(35)(36)(37)(38)(39)(40)(41)(42) can, in principle, employ models of any level of detail, without approximation to the correct statistical mechanics. The potential for efficiency in these approaches stems from an extreme separation of time scales: rare events are rare because they are infrequent, not because the events are slow.…”
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confidence: 99%
“…The structural properties of the transition state ensemble can then be determined by sampling the thermal distribution of states in the dominant free energy barrier rather than by making ''kinetic'' measurements (e.g., measuring folding rates and transmission coefficients, or simulating complete folding pathways). The elimination of these kinetic measurements allows the folding transition state to be rapidly computed (compared with alternate methods), especially in large and complex systems (31)(32)(33)(34)(35) that cannot be studied by other means (29,(36)(37)(38)(39).…”
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confidence: 99%
“…These trajectories can probe if the dynamics progresses as expected from the equilibration assumption inherent to the PMF calculations ͑i.e., to probe whether the choice of the reaction coordinate as the slowest order parameter was appropriate, 115 or if coupling to other degrees of freedom is significant 116,117 ͒. Because transition path sampling is a method that does not require the definition of a reaction coordinate, the ensembles of dynamical transition trajectories generated by it ͑or by other longtime dynamical methods [118][119][120][121][122][123] ͒ can be grouped together and further analyzed to obtain information about distinct reaction pathways.…”
Section: Concluding Discussionmentioning
confidence: 99%