k-Means NANI: An Improved Clustering Algorithm for Molecular Dynamics Simulations.

Journal

Journal of chemical theory and computation
ISSN: 1549-9626
Titre abrégé: J Chem Theory Comput
Pays: United States
ID NLM: 101232704

Informations de publication

Date de publication:
21 Jun 2024
Historique:
medline: 21 6 2024
pubmed: 21 6 2024
entrez: 21 6 2024
Statut: aheadofprint

Résumé

One of the key challenges of

Identifiants

DOI: 10.1021/acs.jctc.4c00308 PMID: 38905589
pubmed: 38905589
doi: 10.1021/acs.jctc.4c00308
doi:

Types de publication

Journal Article

Langues

eng

Sous-ensembles de citation

IM

Auteurs

Lexin Chen (L)

Department of Chemistry, University of Florida, Gainesville, Florida 32611, United States.
Quantum Theory Project, University of Florida, Gainesville, Florida 32611, United States.

Daniel R Roe (DR)

Laboratory of Computational Biology, National Heart, Lung, and Blood Institute, National Institutes of Health, Bethesda, Maryland 20892, United States.
ORCID: 0000-0002-5834-2447

Matthew Kochert (M)

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

Carlos Simmerling (C)

Department of Chemistry, Stony Brook University, Stony Brook, New York 11794, United States.
Laufer Center for Physical & Quantitative Biology, Stony Brook University, Stony Brook, New York 11794, United States.
Department of Applied Mathematics and Statistics, Stony Brook University, Stony Brook, New York 11794, United States.
ORCID: 0000-0002-7252-4730

Ramón Alain Miranda-Quintana (RA)

Department of Chemistry, University of Florida, Gainesville, Florida 32611, United States.
Quantum Theory Project, University of Florida, Gainesville, Florida 32611, United States.
ORCID: 0000-0003-2121-4449

Classifications MeSH