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Efficient Estimation of Rare-Event Kinetics

Published:2016-01-28 Issue:1 Volume:6 Page:
ISSN:2160-3308
Container-title:Physical Review X
language:en
Short-container-title:Phys. Rev. X

Author:

Trendelkamp-Schroer Benjamin,Noé Frank

Funder

Deutsche Forschungsgemeinschaft

European Research Council

Publisher

American Physical Society (APS)

Subject

General Physics and Astronomy

Link

http://harvest.aps.org/v2/journals/articles/10.1103/PhysRevX.6.011009/fulltext

Reference66 articles.

1. A Direct Approach to Conformational Dynamics Based on Hybrid Monte Carlo

2. Describing Protein Folding Kinetics by Molecular Dynamics Simulations. 1. Theory

3. Using path sampling to build better Markovian state models: Predicting the folding rate and mechanism of a tryptophan zipper beta hairpin

4. Automatic discovery of metastable states for the construction of Markov models of macromolecular conformational dynamics

5. Hierarchical analysis of conformational dynamics in biomolecules: Transition networks of metastable states

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1. Controlling Uncertainty of Empirical First-Passage Times in the Small-Sample Regime;Physical Review Letters;2023-12-08

2. Uncertainties in Markov State Models of Small Proteins;Journal of Chemical Theory and Computation;2023-08-04

3. Nanoparticle cluster formation mechanisms elucidated via Markov state modeling: Attraction range effects, aggregation pathways, and counterintuitive transition rates;The Journal of Chemical Physics;2022-06-07

4. Accelerated Simulations of Molecular Systems through Learning of Effective Dynamics;Journal of Chemical Theory and Computation;2021-12-10

5. A Conserved Allosteric Site on Drug-Metabolizing CYPs: A Systematic Computational Assessment;International Journal of Molecular Sciences;2021-12-08

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