Literature DB >> 25197161

Recent developments in methods for identifying reaction coordinates.

Wenjin Li1, Ao Ma1.   

Abstract

In the study of rare events in complex systems with many degrees of freedom, a key element is to identify the reaction coordinates of a given process. Over recent years, a number of methods and protocols have been developed to extract the reaction coordinates based on limited information from molecular dynamics simulations. In this review, we provide a brief survey over a number of major methods developed in the past decade, some of which are discussed in greater detail, to provide an overview of the problems that are partially solved and challenges that still remain. A particular emphasis has been placed on methods for identifying reaction coordinates that are related to the committor.

Entities:  

Keywords:  committor; molecular dynamics; rare events; reaction coordinate

Year:  2014        PMID: 25197161      PMCID: PMC4152980          DOI: 10.1080/08927022.2014.907898

Source DB:  PubMed          Journal:  Mol Simul        ISSN: 0892-7022            Impact factor:   2.178


  69 in total

1.  Reaction coordinates of biomolecular isomerization.

Authors:  P G Bolhuis; C Dellago; D Chandler
Journal:  Proc Natl Acad Sci U S A       Date:  2000-05-23       Impact factor: 11.205

2.  Nonlinear reaction coordinate analysis in the reweighted path ensemble.

Authors:  Wolfgang Lechner; Jutta Rogal; Jarek Juraszek; Bernd Ensing; Peter G Bolhuis
Journal:  J Chem Phys       Date:  2010-11-07       Impact factor: 3.488

3.  Exploring the Multidimensional Free Energy Surface of Phosphoester Hydrolysis with Constrained QM/MM Dynamics.

Authors:  Wenjin Li; Till Rudack; Klaus Gerwert; Frauke Gräter; Jürgen Schlitter
Journal:  J Chem Theory Comput       Date:  2012-05-29       Impact factor: 6.006

4.  Alloy catalysts designed from first principles.

Authors:  Jeff Greeley; Manos Mavrikakis
Journal:  Nat Mater       Date:  2004-10-17       Impact factor: 43.841

5.  Random walk in orthogonal space to achieve efficient free-energy simulation of complex systems.

Authors:  Lianqing Zheng; Mengen Chen; Wei Yang
Journal:  Proc Natl Acad Sci U S A       Date:  2008-12-15       Impact factor: 11.205

6.  Rate constant and reaction coordinate of Trp-cage folding in explicit water.

Authors:  Jarek Juraszek; Peter G Bolhuis
Journal:  Biophys J       Date:  2008-08-01       Impact factor: 4.033

7.  Simultaneous escaping of explicit and hidden free energy barriers: application of the orthogonal space random walk strategy in generalized ensemble based conformational sampling.

Authors:  Lianqing Zheng; Mengen Chen; Wei Yang
Journal:  J Chem Phys       Date:  2009-06-21       Impact factor: 3.488

8.  Forward flux sampling for rare event simulations.

Authors:  Rosalind J Allen; Chantal Valeriani; Pieter Rein Ten Wolde
Journal:  J Phys Condens Matter       Date:  2009-10-26       Impact factor: 2.333

9.  Markov state model reveals folding and functional dynamics in ultra-long MD trajectories.

Authors:  Thomas J Lane; Gregory R Bowman; Kyle Beauchamp; Vincent A Voelz; Vijay S Pande
Journal:  J Am Chem Soc       Date:  2011-10-26       Impact factor: 15.419

10.  Genetic neural networks for quantitative structure-activity relationships: improvements and application of benzodiazepine affinity for benzodiazepine/GABAA receptors.

Authors:  S S So; M Karplus
Journal:  J Med Chem       Date:  1996-12-20       Impact factor: 7.446

View more
  9 in total

1.  Reducing the cost of evaluating the committor by a fitting procedure.

Authors:  Wenjin Li; Ao Ma
Journal:  J Chem Phys       Date:  2015-11-07       Impact factor: 3.488

2.  A benchmark for reaction coordinates in the transition path ensemble.

Authors:  Wenjin Li; Ao Ma
Journal:  J Chem Phys       Date:  2016-04-07       Impact factor: 3.488

3.  Reaction mechanism and reaction coordinates from the viewpoint of energy flow.

Authors:  Wenjin Li; Ao Ma
Journal:  J Chem Phys       Date:  2016-03-21       Impact factor: 3.488

4.  Molecular Dynamics Simulations with Quantum Mechanics/Molecular Mechanics and Adaptive Neural Networks.

Authors:  Lin Shen; Weitao Yang
Journal:  J Chem Theory Comput       Date:  2018-02-26       Impact factor: 6.006

5.  Transition Manifolds of Complex Metastable Systems: Theory and Data-Driven Computation of Effective Dynamics.

Authors:  Andreas Bittracher; Péter Koltai; Stefan Klus; Ralf Banisch; Michael Dellnitz; Christof Schütte
Journal:  J Nonlinear Sci       Date:  2017-10-12       Impact factor: 3.621

6.  Mechanism for the rare fluctuation that powers protein conformational change.

Authors:  Shanshan Wu; Ao Ma
Journal:  J Chem Phys       Date:  2022-02-07       Impact factor: 3.488

7.  Exact Topology of the Dynamic Probability Surface of an Activated Process by Persistent Homology.

Authors:  Farid Manuchehrfar; Huiyu Li; Wei Tian; Ao Ma; Jie Liang
Journal:  J Phys Chem B       Date:  2021-05-03       Impact factor: 2.991

8.  Sequential Water and Headgroup Merger: Membrane Poration Paths and Energetics from MD Simulations.

Authors:  Greg Bubnis; Helmut Grubmüller
Journal:  Biophys J       Date:  2020-11-13       Impact factor: 4.033

9.  Epithelial-to-mesenchymal transition proceeds through directional destabilization of multidimensional attractor.

Authors:  Weikang Wang; Dante Poe; Yaxuan Yang; Thomas Hyatt; Jianhua Xing
Journal:  Elife       Date:  2022-02-21       Impact factor: 8.140

  9 in total

北京卡尤迪生物科技股份有限公司 © 2022-2023.