GradNav: Accelerated Exploration of Potential Energy Surfaces with Gradient-Based Navigation-Reference-Cited by-同舟云学术

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GradNav: Accelerated Exploration of Potential Energy Surfaces with Gradient-Based Navigation

Published:2024-05-10 Issue:10 Volume:20 Page:4088-4098
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Ock Janghoon¹^ORCID,Mollaei Parisa²^ORCID,Barati Farimani Amir²^ORCID

Affiliation:

1. Department of Chemical Engineering, Carnegie Mellon University, 5000 Forbes Street, Pittsburgh, Pennsylvania 15213, United States

2. Department of Mechanical Engineering, Carnegie Mellon University, 5000 Forbes Street, Pittsburgh, Pennsylvania 15213, United States

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.4c00316

Reference40 articles.

1. Potential Energy and Free Energy Landscapes

2. Protein folding and misfolding

3. Identifying Metastable States of Folding Proteins

4. Toward a structural identification of metastable molecular conformations

5. Activity Map and Transition Pathways of G Protein-Coupled Receptor Revealed by Machine Learning

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