ArticleThe Journal of chemical physics2019
Committors, first-passage times, fluxes, Markov states, milestones, and all that.
Article in The Journal of chemical physics, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. An erratum has been issued. Cited by 20 papers.
What it found
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Who cites it
20 citing papers in PubMed.
- A continuous-space analytical framework for committor functions from molecular dynamics.The Journal of chemical physics · 2026Article
- Reducing weighted ensemble variance with optimal trajectory management.The Journal of chemical physics · 2026Article
- Simulating Freely Diffusing Single-Molecule FRET Data with Consideration of Protein Conformational Dynamics.The journal of physical chemistry. B · 2026Article
- Iterative variational learning of committor-consistent transition pathways using artificial neural networks.Nature computational science · 2025Article
- Accuracy of Reaction Coordinate Based Rate Theories for Modelling Chemical Reactions: Insights From the Thermal Isomerization in Retinal.Journal of computational chemistry · 2025Article
- High Nucleotide Skew Palindromic DNA Sequences Function as Potential Replication Origins due to their Unzipping Propensity.Journal of molecular evolution · 2024Article
- Statistical Mechanical Theories of Membrane Permeability.The journal of physical chemistry. B · 2024Article
- How is Membrane Permeation of Small Ionizable Molecules Affected by Protonation Kinetics?The journal of physical chemistry. B · 2024Article
- Molecular Free Energies, Rates, and Mechanisms from Data-Efficient Path Sampling Simulations.Journal of chemical theory and computation · 2023Article
- Discovering Reaction Pathways, Slow Variables, and Committor Probabilities with Machine Learning.Journal of chemical theory and computation · 2023Article
- Chasing collective variables using temporal data-driven strategies.QRB discovery · 2023Article
- Modeling Ensembles of Enzyme Reaction Pathways with Hi-MSM Reveals the Importance of Accounting for Pathway Diversity.The journal of physical chemistry. B · 2022Article
- Binding Kinetics Toolkit for Analyzing Transient Molecular Conformations and Computing Free Energy Landscapes.The journal of physical chemistry. A · 2022Article
- Committor-Consistent Variational String Method.The journal of physical chemistry letters · 2022Article
- Stochastic Model of Solvent Exchange in the First Coordination Shell of Aqua Ions.Journal of chemical theory and computation · 2022Article
- Transition rate theory, spectral analysis, and reactive paths.The Journal of chemical physics · 2022Article
- A Companion Guide to the String Method with Swarms of Trajectories: Characterization, Performance, and Pitfalls.Journal of chemical theory and computation · 2022Article
- String Method with Swarms-of-Trajectories, Mean Drifts, Lag Time, and Committor.The journal of physical chemistry. A · 2021Article
- Electrophysiological Properties from Computations at a Single Voltage: Testing Theory with Stochastic Simulations.Entropy (Basel, Switzerland) · 2021Article
- Hierarchical Markov State Model Building to Describe Molecular Processes.Journal of chemical theory and computation · 2020Article
Corrections and comments
- Erratum issued
Authors and funding
2 authors.
Funding
Abstract
Milestoning on a one-dimensional potential starts by choosing a set of points, called milestones, and initiating short trajectories from each milestone, which are terminated when they reach an adjacent milestone for the first time. From the average duration of these trajectories and the probabilities of where they terminate, a rate matrix can be constructed and then used to calculate the mean first-passage time (MFPT) between any two milestones. All these MFPT's turn out to be exact. Here we adopt a point of view from which this remarkable result is not unexpected. In addition, we clarify the nature of the "states" whose interconversion is described by the rate matrix constructed using information obtained from short trajectories and provide a microscopic expression for the "equilibrium population" of these states in terms of equilibrium averages of the committors.
Identifiers
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.