Files and links (1)
Published, Version of Record (VoR)Open Access (License Unspecified), Open
Journal article
Mapping saddles and minima on free energy surfaces using multiple climbing strings
The Journal of chemical physics, v 151(12), pp 124112-124112
28 Sep 2019
PMID: 31575198
Featured in Collection : UN Sustainable Development Goals @ Drexel
Abstract
Locating saddle points on free energy surfaces is key in characterizing multistate transition events in complicated molecular-scale systems. Because these saddle points represent transition states, determining minimum free energy pathways to these saddles and measuring their free energies relative to their connected minima are further necessary, for instance, to estimate transition rates. In this work, we propose a new multistring version of the climbing string method in collective variables to locate all saddles and corresponding pathways on free energy surfaces. The method uses dynamic strings to locate saddles and static strings to keep a history of prior strings converged to saddles. Interaction of the dynamic strings with the static strings is used to avoid the convergence to already-identified saddles. Additionally, because the strings approximate curves in collective-variable space, and we can measure free energy along each curve, identification of any saddle's two connected minima is guaranteed. We demonstrate this method to map the network of stationary points in the 2D and 4D free energy surfaces of alanine dipeptide and alanine tripeptide, respectively.
Metrics
Details
- Title
- Mapping saddles and minima on free energy surfaces using multiple climbing strings
- Creators
- Gourav Shrivastav - Drexel UniversityEric Vanden-Eijnden - Courant Institute of Mathematical SciencesCameron F Abrams - Drexel University
- Publication Details
- The Journal of chemical physics, v 151(12), pp 124112-124112
- Publisher
- American Institute of Physics (AIP)
- Grant note
- R01 GM100472 / NIGMS NIH HHS
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Chemical and Biological Engineering
- Web of Science ID
- WOS:000488830300048
- Scopus ID
- 2-s2.0-85072753177
- Other Identifier
- 991019168588104721
UN Sustainable Development Goals (SDGs)
This publication has contributed to the advancement of the following goals:
InCites Highlights
Data related to this publication, from InCites Benchmarking & Analytics tool:
- Collaboration types
- Domestic collaboration
- Web of Science research areas
- Chemistry, Physical
- Physics, Atomic, Molecular & Chemical