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

Research output: Contribution to journal › Article › peer-review

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.

Original language	English
Pages (from-to)	274-289
Journal	Acta Crystallographica. Section D: Biological Crystallography
Volume	59
Issue number	2
DOIs	https://doi.org/10.1107/S0907444902021431
Publication status	Published - 2003

Bibliographical note

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)

Subject classification (UKÄ)

Structural Biology

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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

AU - Sigfridsson, Emma

AU - Ryde, Ulf

N1 - 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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AB - 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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DO - 10.1107/S0907444902021431

M3 - Article

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JO - Acta Crystallographica Section D: Structural Biology

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IS - 2

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

Abstract

Bibliographical note

Subject classification (UKÄ)

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