Macromolecular refinement of X-ray and cryoelectron microscopy structures with Phenix/OPLS3e for improved structure and ligand quality.

van Zundert, Gydo C P; Moriarty, Nigel W; Sobolev, Oleg V; Adams, Paul D; Borrelli, Kenneth W

van Zundert, Gydo C P; Moriarty, Nigel W; Sobolev, Oleg V; Adams, Paul D; Borrelli, Kenneth W.

Afiliação

van Zundert GCP; Schrödinger, New York, NY 10036, USA.
Moriarty NW; Molecular Biosciences and Integrated Bioimaging, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA.
Sobolev OV; Molecular Biosciences and Integrated Bioimaging, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA.
Adams PD; Molecular Biosciences and Integrated Bioimaging, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA; Department of Bioengineering, University of California at Berkeley, Berkeley, CA 94720, USA.
Borrelli KW; Schrödinger, New York, NY 10036, USA. Electronic address: kenneth.borrelli@schrodinger.com.

Structure ; 29(8): 913-921.e4, 2021 08 05.

Article em En | MEDLINE | ID: mdl-33823127

Assuntos

Substâncias Macromoleculares/química; Proteínas/química; Microscopia Crioeletrônica; Cristalografia por Raios X; Ligantes; Software

Palavras-chave

cryoelectron microscopy; force field; ligand placement; overfitting; real-space refinement; reciprocal space refinement

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Proteínas / Substâncias Macromoleculares Idioma: En Ano de publicação: 2021 Tipo de documento: Article

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