Long Time Scale Ensemble Methods in Molecular Dynamics: Ligand-Protein Interactions and Allostery in SARS-CoV-2 Targets.

Bhati, Agastya P; Hoti, Art; Potterton, Andrew; Bieniek, Mateusz K; Coveney, Peter V

Bhati, Agastya P; Hoti, Art; Potterton, Andrew; Bieniek, Mateusz K; Coveney, Peter V.

Afiliação

Bhati AP; Centre for Computational Science, Department of Chemistry, University College London, London WC1H 0AJ, United Kingdom.
Hoti A; Centre for Computational Science, Department of Chemistry, University College London, London WC1H 0AJ, United Kingdom.
Potterton A; Centre for Computational Science, Department of Chemistry, University College London, London WC1H 0AJ, United Kingdom.
Bieniek MK; Centre for Computational Science, Department of Chemistry, University College London, London WC1H 0AJ, United Kingdom.
Coveney PV; Centre for Computational Science, Department of Chemistry, University College London, London WC1H 0AJ, United Kingdom.

J Chem Theory Comput ; 19(11): 3359-3378, 2023 Jun 13.

Article em En | MEDLINE | ID: mdl-37246943

Assuntos

COVID-19; Simulação de Dinâmica Molecular; Humanos; SARS-CoV-2; Ligantes; Sítios de Ligação; Proteínas/química; Simulação de Acoplamento Molecular

Texto completo

Imprimir

XML

PubMed Links

Buscar no Google

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Simulação de Dinâmica Molecular / COVID-19 Tipo de estudo: Clinical_trials / Prognostic_studies Limite: Humans Idioma: En Revista: J Chem Theory Comput Ano de publicação: 2023 Tipo de documento: Article País de afiliação: Reino Unido

Texto completo

Imprimir

XML

PubMed Links

Buscar no Google