(Q30703663)

26 June 2017

title

Quantum chemical geometry optimizations in proteins using crystallographic raw data (English)

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26 June 2017

Ulf Ryde

1

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26 June 2017

Lars Olsen

series ordinal

2

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26 June 2017

Kristina Nilsson

series ordinal

3

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26 June 2017

publication date

1 August 2002

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Journal of Computational Chemistry

26 June 2017

published in

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26 June 2017

volume

23

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26 June 2017

issue

11

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26 June 2017

page(s)

1058-1070

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Density functional theory of biologically relevant metal centers

26 June 2017

cites work

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Theozymes and compuzymes: theoretical models for biological catalysis

21 January 2018

1 reference

Cross-validated maximum likelihood enhances crystallographic simulated annealing refinement

21 January 2018

1 reference

Structural and mechanistic basis of porphyrin metallation by ferrochelatase

21 January 2018

1 reference

Density-functional exchange-energy approximation with correct asymptotic behavior

21 January 2018

1 reference

Density-functional approximation for the correlation energy of the inhomogeneous electron gas

21 January 2018

1 reference

Accurate bond and angle parameters for X-ray protein structure refinement

21 January 2018

1 reference

Improved methods for building protein models in electron density maps and the location of errors in these models

21 January 2018

1 reference

Geometry, reduction potential, and reorganization energy of the binuclear Cu(A) site, studied by density functional theory.

21 January 2018

1 reference

Inner-sphere reorganization energy of iron-sulfur clusters studied with theoretical methods

21 January 2018

1 reference

The calculation of ab initio molecular geometries: efficient optimization by natural internal coordinates and empirical correction by offset forces

21 January 2018

1 reference

21 January 2018

Identifiers

DOI

10.1002/JCC.10093

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26 June 2017

DBLP publication ID

journals/jcc/RydeON02

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DBLP Dataset 2021-01-02

28 January 2021

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