Prediction of Protein-Ligand Binding Pose and Affinity Using the gREST+FEP Method.

Binding Sites Ligands Molecular Dynamics Simulation Protein Binding Proteins Thermodynamics

Journal

Journal of chemical information and modeling
ISSN: 1549-960X
Titre abrégé: J Chem Inf Model
Pays: United States
ID NLM: 101230060

Informations de publication

Date de publication:
23 11 2020
Historique:
pubmed: 14 8 2020
medline: 22 6 2021
entrez: 14 8 2020
Statut: ppublish

Résumé

The accurate prediction of protein-ligand binding affinity is a central challenge in computational chemistry and

Identifiants

DOI: 10.1021/acs.jcim.0c00338 PMID: 32786707
pubmed: 32786707
doi: 10.1021/acs.jcim.0c00338
doi:

Substances chimiques

Ligands 0
Proteins 0

Types de publication

Journal Article Research Support, Non-U.S. Gov't

Langues

eng

Sous-ensembles de citation

IM

Pagination

5382-5394

Auteurs

Hiraku Oshima (H)

Laboratory for Biomolecular Function Simulation, RIKEN Center for Biosystems Dynamics Research, Integrated Innovation Building 7F, 6-7-1 minatojima-minamimachi, Chuo-ku, Kobe, Hyogo 650-0047, Japan.
ORCID: 0000-0001-5626-1291

Suyong Re (S)

Laboratory for Biomolecular Function Simulation, RIKEN Center for Biosystems Dynamics Research, Integrated Innovation Building 7F, 6-7-1 minatojima-minamimachi, Chuo-ku, Kobe, Hyogo 650-0047, Japan.
ORCID: 0000-0002-3752-6554

Yuji Sugita (Y)

Laboratory for Biomolecular Function Simulation, RIKEN Center for Biosystems Dynamics Research, Integrated Innovation Building 7F, 6-7-1 minatojima-minamimachi, Chuo-ku, Kobe, Hyogo 650-0047, Japan.
Theoretical Molecular Science Laboratory, RIKEN Cluster for Pioneering Research, 2-1 Hirosawa, Wako-shi, Saitama 351-0198, Japan.
Computational Biophysics Research Team, RIKEN Center for Computational Science, Integrated Innovation Building 7F, 6-7-1 minatojima-minamimachi, Chuo-ku, Kobe, Hyogo 650-0047, Japan.
ORCID: 0000-0001-9738-9216

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Classifications MeSH

questionsmedicales.fr › Phénomènes chimiques › Phénomènes biochimiques › Sites de fixation › Prediction of Protein-Ligand Binding Pose and...
questionsmedicales.fr › Actions chimiques et utilisations › Utilisations spécialisées de produits chimiques › Produits chimiques de laboratoire › Ligands › Prediction of Protein-Ligand Binding Pose and...
questionsmedicales.fr › Sciences de l'information › Méthodologies informatiques › Simulation numérique › Simulation de dynamique moléculaire › Prediction of Protein-Ligand Binding Pose and...
questionsmedicales.fr › Métabolisme › Liaison aux protéines › Prediction of Protein-Ligand Binding Pose and...
questionsmedicales.fr › Acides aminés, peptides et protéines › Protéines › Prediction of Protein-Ligand Binding Pose and...
questionsmedicales.fr › Phénomènes physiques › Thermodynamique › Prediction of Protein-Ligand Binding Pose and...