ArticleThe Journal of chemical physics2018
Advances in milestoning. II. Calculating time-correlation functions from milestoning using stochastic path integrals.
Article in The Journal of chemical physics, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
2 citing papers in PubMed.
- Genetic Algorithm for Automated Parameterization of Network Hamiltonian Models of Amyloid Fibril Formation.The journal of physical chemistry. B · 2024Article
- Advances in milestoning. I. Enhanced sampling via wind-assisted reweighted milestoning (WARM).The Journal of chemical physics · 2018Article
Corrections and comments
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Authors and funding
2 authors.
Funding
Abstract
In the milestoning framework, and more generally in related transition interface sampling schemes, one significantly enhances the calculation of relaxation rates for complex equilibrium kinetics from molecular dynamics simulations between the milestones or interfaces. The goal of the present paper is to advance milestoning applications into the realm of non-equilibrium statistical mechanics, in particular, to calculate entire time correlation functions. In order to accomplish this, we introduce a novel methodology for obtaining the flux through a given milestone configuration as a function of both time and initial configuration and build upon it with a novel formalism describing autocorrelation for Langevin motion in a discrete configuration space. The method is then applied to three different test systems: a harmonic oscillator, which we solve analytically, a two-well potential, which is solved numerically, and an atomistic molecular dynamics simulation of alanine dipeptide.
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Registered trials
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