Literature DB >> 16965004

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

Philipp Metzner1, Christof Schütte, Eric Vanden-Eijnden.   

Abstract

Transition path theory (TPT) has been recently introduced as a theoretical framework to describe the reaction pathways of rare events between long lived states in complex systems. TPT gives detailed statistical information about the reactive trajectories involved in these rare events, which are beyond the realm of transition state theory or transition path sampling. In this paper the TPT approach is outlined, its distinction from other approaches is discussed, and, most importantly, the main insights and objects provided by TPT are illustrated in detail via a series of low dimensional test problems.

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Year:  2006        PMID: 16965004     DOI: 10.1063/1.2335447

Source DB:  PubMed          Journal:  J Chem Phys        ISSN: 0021-9606            Impact factor:   3.488


  26 in total

1.  Maximum Flux Transition Paths of Conformational Change.

Authors:  Ruijun Zhao; Juanfang Shen; Robert D Skeel
Journal:  J Chem Theory Comput       Date:  2010-08-10       Impact factor: 6.006

2.  Approximate inclusion of quantum effects in transition path sampling.

Authors:  Dimitri Antoniou; Steven D Schwartz
Journal:  J Chem Phys       Date:  2009-12-14       Impact factor: 3.488

3.  Application of nonlinear dimensionality reduction to characterize the conformational landscape of small peptides.

Authors:  Hernán Stamati; Cecilia Clementi; Lydia E Kavraki
Journal:  Proteins       Date:  2010-02-01

4.  Mechanisms of protein-ligand association and its modulation by protein mutations.

Authors:  Martin Held; Philipp Metzner; Jan-Hendrik Prinz; Frank Noé
Journal:  Biophys J       Date:  2011-02-02       Impact factor: 4.033

5.  Free energy of conformational transition paths in biomolecules: the string method and its application to myosin VI.

Authors:  Victor Ovchinnikov; Martin Karplus; Eric Vanden-Eijnden
Journal:  J Chem Phys       Date:  2011-02-28       Impact factor: 3.488

6.  Elucidating the locking mechanism of peptides onto growing amyloid fibrils through transition path sampling.

Authors:  Marieke Schor; Jocelyne Vreede; Peter G Bolhuis
Journal:  Biophys J       Date:  2012-09-19       Impact factor: 4.033

7.  A geometrical approach to computing free-energy landscapes from short-ranged potentials.

Authors:  Miranda Holmes-Cerfon; Steven J Gortler; Michael P Brenner
Journal:  Proc Natl Acad Sci U S A       Date:  2012-12-17       Impact factor: 11.205

8.  Transition-Path Theory Calculations on Non-Uniform Meshes in Two and Three Dimensions using Finite Elements.

Authors:  Mauro Lapelosa; Cameron F Abrams
Journal:  Comput Phys Commun       Date:  2013-10       Impact factor: 4.390

9.  Using Markov state models to study self-assembly.

Authors:  Matthew R Perkett; Michael F Hagan
Journal:  J Chem Phys       Date:  2014-06-07       Impact factor: 3.488

10.  On the assumptions underlying milestoning.

Authors:  Eric Vanden-Eijnden; Maddalena Venturoli; Giovanni Ciccotti; Ron Elber
Journal:  J Chem Phys       Date:  2008-11-07       Impact factor: 3.488

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