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List of works by Gerard Kleywegt

A 3D cellular context for the macromolecular world.

scientific article

A chemogenomics view on protein-ligand spaces

scientific article

A new generation of crystallographic validation tools for the protein data bank

scientific article

A re-evaluation of the crystal structure of chloromuconate cycloisomerase

scientific article published in July 1996

A survey of left-handed helices in protein structures

scientific article published in March 2005

A versatile approach toward the partially automatic recognition of cross peaks in 2D 1 H NMR spectra

article

An Alternative Method for the Evaluation of Docking Performance: RSR vs RMSD

Anwendung und Grenzen kristallographischer Daten im strukturbezogenen Liganden- und Wirkstoff-Design

article by Andrew M. Davis et al published 23 June 2003 in Angewandte Chemie

Application and limitations of X-ray crystallographic data in structure-based ligand and drug design

scientific article

Artificial intelligence used for the interpretation of combined spectral data

scholarly article by Gerard Kleywegt et al published December 1987 in Chemometrics and Intelligent Laboratory Systems

Artificial intelligence used for the interpretation of combined spectral data. 3. Automated generation of interpretation rules for infrared spectral data

scholarly article by Hendrik-Jan Luinge et al published 1 August 1987 in Journal of Chemical Information and Computer Sciences

Assignment strategies in homonuclear three-dimensional 1H NMR spectra of proteins.

scientific article

Binding site differences revealed by crystal structures of Plasmodium falciparum and bovine acyl-CoA binding protein

scientific article

Building bridges between cellular and molecular structural biology

scientific article

CASP3 comparative modeling evaluation

scientific article

Case-controlled structure validation

scientific article

Checking your imagination: applications of the free R value

scientific article (publication date: 15 August 1996)

Chemical applications of PROLOG. Interpretation of mass spectral peaks

Collaboration, competition, validation and plans for the future : an interview with Gerard Kleywegt, Head of the Protein Data Bank in Europe. Interviewed by Wendy A Warr

scientific article published on 5 October 2010

Comment on on the propagation of errors by Jaskolski (2013).

scientific article published on 19 November 2013

Comment on timely deposition of macromolecular structures is necessary for peer review by Joosten et al. (2013).

scientific article published on 19 November 2013

Computer-assisted assignment of 2D 1H NMR spectra of proteins: basic algorithms and application to phoratoxin B.

scientific article published in May 1991

Crystal structure of an acetylcholinesterase-fasciculin complex: interaction of a three-fingered toxin from snake venom with its target

scientific article

Crystal structure of the C2 fragment of streptococcal protein G in complex with the Fc domain of human IgG

scientific article

Crystal structures of cellular retinoic acid binding proteins I and II in complex with all-trans-retinoic acid and a synthetic retinoid

scientific article

Crystallization and preliminary X-ray analysis of recombinant bovine cellular retinoic acid-binding protein

scientific article published in July 1994

Crystallization of a truncated soluble human semicarbazide-sensitive amine oxidase

scientific article published on 8 February 2005

Crystallographic and molecular-modeling studies of lipase B from Candida antarctica reveal a stereospecificity pocket for secondary alcohols

scientific article

Crystallographic evidence for substrate ring distortion and protein conformational changes during catalysis in cellobiohydrolase Ce16A from trichoderma reesei

scientific article

Crystallographic refinement of ligand complexes

scientific article

Data management challenges in three-dimensional EM.

scientific article

Data-deposition protocols for correlative soft X-ray tomography and super-resolution structured illumination microscopy applications

scientific article published in 2021

Detecting folding motifs and similarities in protein structures

scientific article (publication date: 1997)

Detection, delineation, measurement and display of cavities in macromolecular structures

scientific article (publication date: March 1994)

Does NMR mean "not for molecular replacement"? Using NMR-based search models to solve protein crystal structures

scientific article

Déjà Vu All Over Again

scholarly article by Gerard Kleywegt

Déjà vu all over again: finding and analyzing protein structure similarities.

scientific article

EMDataBank unified data resource for 3DEM.

scientific article

EMDataBank.org: unified data resource for CryoEM

scientific article

EMPIAR: a public archive for raw electron microscopy image data.

scientific article

Efficient rebuilding of protein structures.

scientific article

Emdatabank: Unified Data Resource for 3DEM

Engineering of a glycosidase Family 7 cellobiohydrolase to more alkaline pH optimum: the pH behaviour of Trichoderma reesei Cel7A and its E223S/ A224H/L225V/T226A/D262G mutant

scientific article

Evaluation of protein fold comparison servers

scholarly article by Marian Novotny published in November 2003

Experimental Data for Structure Papers

scientific article published in Science

Experimental assessment of differences between related protein crystal structures

scientific article

Genome3D: a UK collaborative project to annotate genomic sequences with predicted 3D structures based on SCOP and CATH domains

scientific article

Genome3D: exploiting structure to help users understand their sequences

scientific article

Highly accurate protein structure prediction for the human proteome

Homo crystallographicus--quo vadis?

scientific article

Homonuclear three-dimensional proton NMR spectroscopy of pike parvalbumin. Comparison of short- and medium-range NOEs from 2D and 3D NMR

scientific article published in 1990

How community has shaped the Protein Data Bank

scientific article

Implementing an X-ray validation pipeline for the Protein Data Bank

scientific article

Improving the representation of peptide-like inhibitor and antibiotic molecules in the Protein Data Bank

scientific article

Incorporation of a single His residue by rational design enables thiol-ester hydrolysis by human glutathione transferase A1-1.

scholarly article

Integration of chemical information with protein sequences and 3D structures.

scientific article published on 4 May 2010

Interaction model based on local protein substructures generalizes to the entire structural enzyme-ligand space.

scientific article

Interactive motif and fold recognition in protein structures

article

Limitations and lessons in the use of X-ray structural information in drug design

scientific article published on 27 August 2008

Model building and refinement practice

article

NMR Exchange Format: a unified and open standard for representation of NMR restraint data

scientific article

New crystal structures of human glutathione transferase A1-1 shed light on glutathione binding and the conformation of the C-terminal helix

scientific article

Not your average density.

scientific article

OMERO: flexible, model-driven data management for experimental biology

scientific article

On the precision of calculated solvent-accessible surface areas

article by Marian Novotny et al published February 2007 in Acta Crystallographica Section D: Biological Crystallography

On vital aid: the why, what and how of validation

scientific article

OneDep: Unified wwPDB System for Deposition, Biocuration, and Validation of Macromolecular Structures in the PDB Archive

scientific article (publication date: March 2017)

Outcome of the First wwPDB Hybrid/Integrative Methods Task Force Workshop

scientific article published on 18 June 2015

Outcome of the First wwPDB/CCDC/D3R Ligand Validation Workshop

scientific article

Outcome of the first electron microscopy validation task force meeting

scientific article (publication date: 8 February 2012)

PDBe: Protein Data Bank in Europe

scientific article published on 27 November 2013

PDBe: Protein Data Bank in Europe

scientific article published on 2 November 2010

PDBe: Protein Data Bank in Europe

scientific article published on 21 November 2011

PDBe: Protein Data Bank in Europe

article

PDBe: improved accessibility of macromolecular structure data from PDB and EMDB

scientific article published on 17 October 2015

PDBe: improved findability of macromolecular structure data in the PDB

scientific article published on 01 January 2020

PDBe: towards reusable data delivery infrastructure at protein data bank in Europe

scientific article published on 6 November 2017

PROLOG for Chemists. Part 1

PROLOG for chemists. Part 2

PSICQUIC and PSISCORE: accessing and scoring molecular interactions

scientific article (publication date: 29 June 2011)

Phi/psi-chology: Ramachandran revisited

scientific article

Pound-wise but penny-foolish: How well do micromolecules fare in macromolecular refinement?

scientific article

Practical application of bioinformatics by the multidisciplinary VIZIER consortium

scientific article published on 11 February 2010

Protein Data Bank (PDB): The Single Global Macromolecular Structure Archive

scientific article

Quality control and validation

scientific article published in January 2007

REMBI: Recommended Metadata for Biological Images—enabling reuse of microscopy data in biology

scientific article published on 21 May 2021

Recognition of spatial motifs in protein structures

scientific article

Recommendations of the wwPDB NMR Validation Task Force

scientific article

Report of a workshop on the use of statistical validators in protein X-ray crystallography

scientific article published in January 1996

Report of the wwPDB Small-Angle Scattering Task Force: data requirements for biomolecular modeling and the PDB.

scientific article

Resolution of ab initio shapes determined from small-angle scattering

scientific article published on 27 October 2016

Response to On prompt update of literature references in the Protein Data Bank

scientific article published on 30 September 2014

SIFTS: Structure Integration with Function, Taxonomy and Sequences resource

scientific article (publication date: 2013)

Safeguarding the integrity of protein archive

scientific article published on January 2010

Separating model optimization and model validation in statistical cross-validation as applied to crystallography

scientific article

Software for handling macromolecular envelopes

scientific article

Storing diffraction data

scientific article published in Nature

Straightforward and complete deposition of NMR data to the PDBe

scientific article

Structural basis of the suppressed catalytic activity of wild-type human glutathione transferase T1-1 compared to its W234R mutant

scientific article published on 8 November 2005

Structural biology data archiving - where we are and what lies ahead

scholarly article by Gerard Kleywegt published in June 2018

Structure determination and refinement of human alpha class glutathione transferase A1-1, and a comparison with the Mu and Pi class enzymes

scientific article

Structure of human semicarbazide-sensitive amine oxidase/vascular adhesion protein-1.

scientific article

Structures of cellular retinoic acid binding proteins I and II in complex with synthetic retinoids

scientific article

Template convolution to enhance or detect structural features in macromolecular electron-density maps

scientific article published in March 1997

The 2010 cryo-EM modeling challenge

scientific article published in September 2012

The EBI enzyme portal

scientific article

The Protein Data Bank archive as an open data resource

scientific article

The Protein Data Bank at 40: reflecting on the past to prepare for the future

scientific article (publication date: 7 March 2012)

The Protein Data Bank in Europe (PDBe): bringing structure to biology

scientific article

The Uppsala Electron-Density Server

scientific article

The active site of Trichoderma reesei cellobiohydrolase II: the role of tyrosine 169

scientific article

The active site of cellobiohydrolase Cel6A from Trichoderma reesei: the roles of aspartic acids D221 and D175

scientific article

The archiving and dissemination of biological structure data

scientific article

The crystal structure of Echinococcus granulosus fatty-acid-binding protein 1

scientific article

The crystal structure of the catalytic core domain of endoglucanase I from Trichoderma reesei at 3.6 A resolution, and a comparison with related enzymes

scientific article

The future of the Protein Data Bank

scientific article (publication date: March 2013)

The role of structural bioinformatics resources in the era of integrative structural biology

scientific article

The structures of alpha 2u-globulin and its complex with a hyaline droplet inducer

scientific article

Toward automatic assignment of protein 1H NMR spectra

article

Towards Proteome-Wide Interaction Models Using the Proteochemometrics Approach

scientific article published on 28 June 2010

Towards complete validated models in the next generation of ARP/wARP

scientific article (publication date: December 2004)

Unidentate versus symmetrically and unsymmetrically bidentate nitrate co-ordination in pyrazole-containing chelates. The crystal and molecular structures of (nitrato-O)[tris(3,5-dimethylpyrazol-1-ylmethyl)amine]copper(II) nitrate, (nitrato-O,O′)[tr

scholarly article by Gerard Kleywegt et al published 1985 in Dalton transactions RSC

Use of non-crystallographic symmetry in protein structure refinement

scientific article (publication date: July 1996)

ValLigURL: a server for ligand-structure comparison and validation

scientific article

Validation of Structures in the Protein Data Bank

scientific article published on 21 November 2017

Validation of ligands in macromolecular structures determined by X-ray crystallography.

scientific article

Validation of protein crystal structures

scientific article published in March 2000

Validation of protein models from Cα coordinates alone ⬇️

scientific article published on October 24, 1997

Vivaldi: visualization and validation of biomacromolecular NMR structures from the PDB.

scientific article

Web-based visualisation and analysis of 3D electron-microscopy data from EMDB and PDB.

scientific article

Web-based volume slicer for 3D electron-microscopy data from EMDB

scientific article published on 10 February 2016

Where freedom is given, liberties are taken

scientific article published on June 1995

Workshop on the validation and modeling of electron cryo-microscopy structures of biological nanomachines

scientific article published on January 2011

Worldwide Protein Data Bank biocuration supporting open access to high-quality 3D structural biology data

scientific article published on 7 February 2018

Worldwide Protein Data Bank validation information: usage and trends.

scientific article

xdlMAPMAN and xdlDATAMAN - programs for reformatting, analysis and manipulation of biomacromolecular electron-density maps and reflection data sets

scientific article (publication date: July 1996)

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