Fast Implementation of the Nudged Elastic Band Method in AMBER-Reference-Cited by-同舟云学术

Fast Implementation of the Nudged Elastic Band Method in AMBER

Published:2019-07-17 Issue:8 Volume:15 Page:4699-4707
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Ghoreishi Delaram¹,Cerutti David S.²,Fallon Zachary³,Simmerling Carlos³^ORCID,Roitberg Adrian E.⁴^ORCID

Affiliation:

1. Department of Physics, University of Florida, Gainesville, Florida 32611, United States

2. Laboratory for Biomolecular Simulation Research, Department of Chemistry and Chemical Biology, Rutgers University, Piscataway, New Jersey 08854, United States

3. Department of Chemistry and Laufer Center for Physical and Quantitative Biology, Stony Brook University, Stony Brook, New York 11794, United States

4. Department of Chemistry, University of Florida, Gainesville, Florida 32611, United States

Funder

National Institute of General Medical Sciences

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.9b00329

Reference41 articles.

1. Computing Reaction Pathways on Molecular Potential Energy Surfaces

2. Methods for Finding Saddle Points and Minimum Energy Paths