Accurate p<i>K</i><sub>a</sub> Calculations in Proteins with Reactive Molecular Dynamics Provide Physical Insight Into the Electrostatic Origins of Their Values.

Zuchniarz, Joshua; Liu, Yu; Li, Chenghan; Voth, Gregory A

Accurate pK_a Calculations in Proteins with Reactive Molecular Dynamics Provide Physical Insight Into the Electrostatic Origins of Their Values.

Zuchniarz, Joshua; Liu, Yu; Li, Chenghan; Voth, Gregory A.

Afiliação

Zuchniarz J; Department of Chemistry, Chicago Center for Theoretical Chemistry, James Franck Institute, and Institute for Biophysical Dynamics, The University of Chicago, Chicago, Illinois 60637, United States.
Liu Y; Department of Chemistry, Chicago Center for Theoretical Chemistry, James Franck Institute, and Institute for Biophysical Dynamics, The University of Chicago, Chicago, Illinois 60637, United States.
Li C; Department of Chemistry, Chicago Center for Theoretical Chemistry, James Franck Institute, and Institute for Biophysical Dynamics, The University of Chicago, Chicago, Illinois 60637, United States.
Voth GA; Department of Chemistry, Chicago Center for Theoretical Chemistry, James Franck Institute, and Institute for Biophysical Dynamics, The University of Chicago, Chicago, Illinois 60637, United States.

J Phys Chem B ; 126(38): 7321-7330, 2022 09 29.

Article em En | MEDLINE | ID: mdl-36106487

Assuntos

Ácido Aspártico; Simulação de Dinâmica Molecular; Glutamatos; Lisina; Nuclease do Micrococo; Proteínas/química; Eletricidade Estática; Água/química

Texto completo

Adicionar na Minha BVS

Imprimir

XML

PubMed Links

Buscar no Google

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Ácido Aspártico / Simulação de Dinâmica Molecular Idioma: En Revista: J Phys Chem B Assunto da revista: QUIMICA Ano de publicação: 2022 Tipo de documento: Article País de afiliação: Estados Unidos País de publicação: Estados Unidos

Texto completo

Adicionar na Minha BVS

Imprimir

XML

PubMed Links

Buscar no Google