Improving sampling of crystallographic disorder in ensemble refinement.

Ploscariu, Nicoleta; Burnley, Tom; Gros, Piet; Pearce, Nicholas M

Ploscariu, Nicoleta; Burnley, Tom; Gros, Piet; Pearce, Nicholas M.

Afiliação

Ploscariu N; Structural Biochemistry, Bijvoet Centre for Biomolecular Research, Utrecht University, Padualaan 8, 3584 CH Utrecht, The Netherlands.
Burnley T; Scientific Computing Department, Science and Technology Facilities Council, Research Complex at Harwell, Didcot OX11 0FA, United Kingdom.
Gros P; Structural Biochemistry, Bijvoet Centre for Biomolecular Research, Utrecht University, Padualaan 8, 3584 CH Utrecht, The Netherlands.
Pearce NM; Chemistry and Pharmaceutical Sciences, Free University of Amsterdam, Amsterdam, The Netherlands.

Acta Crystallogr D Struct Biol ; 77(Pt 11): 1357-1364, 2021 Nov 01.

Article em En | MEDLINE | ID: mdl-34726164

Assuntos

Proteases 3C de Coronavírus/química; Simulação de Dinâmica Molecular; SARS-CoV-2/enzimologia; Cristalografia por Raios X; Humanos

Palavras-chave

disorder modelling; ensemble refinement; molecular dynamics; structure refinement

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Simulação de Dinâmica Molecular / Proteases 3C de Coronavírus / SARS-CoV-2 Limite: Humans Idioma: En Ano de publicação: 2021 Tipo de documento: Article

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