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{"references": ["Rogal, Jutta, et al. \"The reweighted path ensemble.\" The Journal of chemical physics 133.17 (2010): 174109.", "Van Erp, Titus S., and Peter G. Bolhuis. \"Elaborating transition interface sampling methods.\" Journal of computational Physics 205.1 (2005): 157-181.", "Hummer, Gerhard. \"From transition paths to transition states and rate coefficients.\" The Journal of chemical physics 120.2 (2004): 516-523.", "Brotzakis, Z. Faidon, and Peter G. Bolhuis. \"Approximating free energy and committor landscapes in standard transition path sampling using virtual interface exchange.\" The Journal of chemical physics 151.17 (2019): 174111."]}
This repository contains the source code, simulation data, and analysis from the study by Lazzeri, Jung, Bolhuis, and Covino (paper submitted in 2023). The code, adaptable for any two-state molecular dynamics system, is paired with annotations to promote understanding. The dataset allows full replication of the paper's results and figures.
committor, protein folding, biochemistry, transition path sampling, statistical mechanics, equilibrium path ensemble, chignolin, reweighted path ensemble, molecular dynamics, rates computation
committor, protein folding, biochemistry, transition path sampling, statistical mechanics, equilibrium path ensemble, chignolin, reweighted path ensemble, molecular dynamics, rates computation
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