The anatomy of a comprehensive constrained, restrained refinement program for the modern computing environment - Olex2 dissected.

Bourhis, Luc J; Dolomanov, Oleg V; Gildea, Richard J; Howard, Judith A K; Puschmann, Horst

Bourhis, Luc J; Dolomanov, Oleg V; Gildea, Richard J; Howard, Judith A K; Puschmann, Horst.

Afiliação

Bourhis LJ; Bruker AXS-SAS, 4 Allée Lorentz, 77447 Marne-la-Vallée cedex 2, France.
Dolomanov OV; OlexSys Ltd, Department of Chemistry, Durham University, South Road, Durham, DH1 3LE, England.
Gildea RJ; Diamond Light Source Ltd, Diamond House, Harwell Oxford, Didcot, Oxfordshire, OX11 0DE, England.
Howard JA; Department of Chemistry, Durham University, South Road, Durham, DH1 3LE, England.
Puschmann H; OlexSys Ltd, Department of Chemistry, Durham University, South Road, Durham, DH1 3LE, England.

Acta Crystallogr A Found Adv ; 71(Pt 1): 59-75, 2015 Jan.

Article em En | MEDLINE | ID: mdl-25537389

Palavras-chave

Olex2; constraints; least squares; refinement; restraints; small molecules

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: Acta Crystallogr A Found Adv Ano de publicação: 2015 Tipo de documento: Article País de afiliação: França País de publicação: Estados Unidos

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