Evidence for a high pK<i><sub>a</sub></i> of an aspartic acid residue in the active site of CALB by a fully atomistic multiscale approach.

Capone, Matteo; Zanetti-Polzi, Laura; Leonzi, Ilenia; Spreti, Nicoletta; Daidone, Isabella

Evidence for a high pK_a of an aspartic acid residue in the active site of CALB by a fully atomistic multiscale approach.

Capone, Matteo; Zanetti-Polzi, Laura; Leonzi, Ilenia; Spreti, Nicoletta; Daidone, Isabella.

Afiliação

Capone M; Department of Physical and Chemical Sciences, University of L'Aquila, L'Aquila, Italy.
Zanetti-Polzi L; Center S3, CNR-Institute of Nanoscience, Modena, Italy.
Leonzi I; Department of Physical and Chemical Sciences, University of L'Aquila, L'Aquila, Italy.
Spreti N; Department of Physical and Chemical Sciences, University of L'Aquila, L'Aquila, Italy.
Daidone I; Department of Physical and Chemical Sciences, University of L'Aquila, L'Aquila, Italy.

J Biomol Struct Dyn ; 41(11): 4949-4956, 2023 07.

Article em En | MEDLINE | ID: mdl-35593533

Assuntos

Ácido Aspártico; Proteínas Fúngicas; Domínio Catalítico; Proteínas Fúngicas/química; Lipase/química

Palavras-chave

Candida antarctica lipase B; hybrid quantum-classical approach; molecular dynamics simulations; pKa calculation; perturbed matrix method

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Texto completo: 1 Base de dados: MEDLINE Assunto principal: Proteínas Fúngicas / Ácido Aspártico Idioma: En Ano de publicação: 2023 Tipo de documento: Article

Texto completo

Imprimir

XML

PubMed Links

Buscar no Google

Texto completo: 1 Base de dados: MEDLINE Assunto principal: Proteínas Fúngicas / Ácido Aspártico Idioma: En Ano de publicação: 2023 Tipo de documento: Article