A novel path sampling method for the calculation of rate constants

By Titus S. van Erp, D. Moroni, Peter G. Bolhuis. 2002

492 citations recorded by the source corpus.

We derive a novel efficient scheme to measure the rate constant of transitions between stable states separated by high free energy barriers in a complex environment within the framework of transition path sampling. The method is based on directly and simultaneously measuring the fluxes through many phase space interfaces and increases the efficiency with at least a factor of 2 with respect to existing transition path sampling rate constant algorithms. The new algorithm is illustrated on the isomerization of a diatomic molecule immersed in a simple fluid.

Subfields: Atomic and Molecular Physics, and Optics, Biomedical Engineering

View Paper: https://www.semanticscholar.org/paper/a31901df775329628433af491bcc7d9941d9ca2e

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Atomic and Molecular Physics, and Optics

In Biomedical Engineering

Citations in the corpus

Enhanced Sampling Methods for Molecular Dynamics Simulations [Article v1.0] (2022, methodology): “We note that weighted ensemble methodologies, while falling under the umbrella of adaptive seeding strategies, can be categorized under transition path-finding methods, along with the string method with swarms of trajectories [331], milestoning [332], transition interface sampling [333], forward flu”
Weighted Ensemble Simulation: Review of Methodology, Applications, and Software (2017, unknown): “, milestoning (27), transition interface sampling (65), and forward flux sampling (5)].”
Recent developments in the molecular modeling of diffusion in nanoporous materials (2007, background): “interface sampling [159,160], hyperdynamics [161], parallel replica dynamics [162], temperature-accelerated”