Literature DB >> 36075728

Augmented transition path theory for sequences of events.

Chatipat Lorpaiboon1, Jonathan Weare2, Aaron R Dinner1.   

Abstract

Transition path theory provides a statistical description of the dynamics of a reaction in terms of local spatial quantities. In its original formulation, it is limited to reactions that consist of trajectories flowing from a reactant set A to a product set B. We extend the basic concepts and principles of transition path theory to reactions in which trajectories exhibit a specified sequence of events and illustrate the utility of this generalization on examples.

Entities:  

Year:  2022        PMID: 36075728      PMCID: PMC9458294          DOI: 10.1063/5.0098587

Source DB:  PubMed          Journal:  J Chem Phys        ISSN: 0021-9606            Impact factor:   4.304


  9 in total

1.  Separating forward and backward pathways in nonequilibrium umbrella sampling.

Authors:  Alex Dickson; Aryeh Warmflash; Aaron R Dinner
Journal:  J Chem Phys       Date:  2009-10-21       Impact factor: 3.488

2.  Illustration of transition path theory on a collection of simple examples.

Authors:  Philipp Metzner; Christof Schütte; Eric Vanden-Eijnden
Journal:  J Chem Phys       Date:  2006-08-28       Impact factor: 3.488

3.  Transition-path theory and path-finding algorithms for the study of rare events.

Authors:  Weinan E; Eric Vanden-Eijnden
Journal:  Annu Rev Phys Chem       Date:  2010       Impact factor: 12.703

4.  Exact rate calculations by trajectory parallelization and tilting.

Authors:  Eric Vanden-Eijnden; Maddalena Venturoli
Journal:  J Chem Phys       Date:  2009-07-28       Impact factor: 3.488

5.  Galerkin approximation of dynamical quantities using trajectory data.

Authors:  Erik H Thiede; Dimitrios Giannakis; Aaron R Dinner; Jonathan Weare
Journal:  J Chem Phys       Date:  2019-06-28       Impact factor: 3.488

6.  Transition paths of marine debris and the stability of the garbage patches.

Authors:  P Miron; F J Beron-Vera; L Helfmann; P Koltai
Journal:  Chaos       Date:  2021-03       Impact factor: 3.642

7.  Computing transition path theory quantities with trajectory stratification.

Authors:  Bodhi P Vani; Jonathan Weare; Aaron R Dinner
Journal:  J Chem Phys       Date:  2022-07-21       Impact factor: 4.304

8.  Long-Time-Scale Predictions from Short-Trajectory Data: A Benchmark Analysis of the Trp-Cage Miniprotein.

Authors:  John Strahan; Adam Antoszewski; Chatipat Lorpaiboon; Bodhi P Vani; Jonathan Weare; Aaron R Dinner
Journal:  J Chem Theory Comput       Date:  2021-04-28       Impact factor: 6.006

9.  Accurate Estimation of Protein Folding and Unfolding Times: Beyond Markov State Models.

Authors:  Ernesto Suárez; Joshua L Adelman; Daniel M Zuckerman
Journal:  J Chem Theory Comput       Date:  2016-07-11       Impact factor: 6.006

  9 in total

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