An automatic method to generate force-field parameters for hetero-compounds.

Kristina Nilsson; David Lecerof; Emma Sigfridsson; Ulf Ryde

doi:10.1107/S0907444902021431

An automatic method to generate force-field parameters for hetero-compounds.

Kristina Nilsson, David Lecerof, Emma Sigfridsson, Ulf Ryde

Forskningsoutput: Tidskriftsbidrag › Artikel i vetenskaplig tidskrift › Peer review

64 Citeringar (SciVal)

Sammanfattning

A method has been developed that automatically constructs a crystallographic refinement force field (topology and parameter files) for any molecule from a theoretical frequency calculation. The approach has been tested on five proteins containing metal sites or non-standard inhibitors or coenzymes and it is shown that the structures are improved in various aspects.

Originalspråk	engelska
Sidor (från-till)	274-289
Tidskrift	Acta Crystallographica. Section D: Biological Crystallography
Volym	59
Utgåva	2
DOI	https://doi.org/10.1107/S0907444902021431
Status	Published - 2003

Bibliografisk information

The information about affiliations in this record was updated in December 2015.
The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039), Biochemistry and Structural Biology (S) (000006142)

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Strukturbiologi

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10.1107/S0907444902021431

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title = "An automatic method to generate force-field parameters for hetero-compounds.",

abstract = "A method has been developed that automatically constructs a crystallographic refinement force field (topology and parameter files) for any molecule from a theoretical frequency calculation. The approach has been tested on five proteins containing metal sites or non-standard inhibitors or coenzymes and it is shown that the structures are improved in various aspects.",

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AU - Lecerof, David

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An automatic method to generate force-field parameters for hetero-compounds.

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