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List of works by Nigel W Moriarty

Accurate geometries for "mountain pass" regions of the Ramachandran plot using quantum chemical calculations.

scientific article published on 4 January 2018

An editor for the generation and customization of geometry restraints.

scientific article published on February 2017

Announcing mandatory submission of PDBx/mmCIF format files for crystallographic depositions to the Protein Data Bank (PDB)

scientific article published on 08 April 2019

Arginine off-kilter: guanidinium is not as planar as restraints denote

scientific article published on 24 November 2020

Automated ligand fitting by core-fragment fitting and extension into density

scientific article published on 18 July 2006

Automated structure solution with the PHENIX suite

scientific article (publication date: 2008)

Automating crystallographic structure solution and refinement of protein-ligand complexes.

scientific article published on 25 December 2013

Azasugar inhibitors as pharmacological chaperones for Krabbe disease

scientific article published on 30 March 2015

CERES: a cryo-EM re-refinement system for continuous improvement of deposited models

scientific article published on 01 January 2021

Decision-making in structure solution using Bayesian estimates of map quality: the PHENIX AutoSol wizard

scientific article (publication date: June 2009)

Evaluation of models determined by neutron diffraction and proposed improvements to their validation and deposition

scientific article published on 24 July 2018

FEM: feature-enhanced map.

scientific article

Flexible torsion-angle noncrystallographic symmetry restraints for improved macromolecular structure refinement

scientific article

Graphical tools for macromolecular crystallography in PHENIX

scientific article

Improved chemistry restraints for crystallographic refinement by integrating the Amber force field into Phenix

scientific article published on 01 January 2020

Improved ligand geometries in crystallographic refinement using AFITT in PHENIX

scientific article

Including crystallographic symmetry in quantum-based refinement: Q|R#2

scientific article published on 01 January 2020

Interactive comparison and remediation of collections of macromolecular structures.

scientific article published on 13 September 2017

Interpretation of ensembles created by multiple iterative rebuilding of macromolecular models

scientific article published on 21 April 2007

Iron-sulfur clusters have no right angles

scientific article published on 04 January 2019

Iterative model building, structure refinement and density modification with the PHENIX AutoBuild wizard

scientific article (publication date: 2008)

Iterative-build OMIT maps: map improvement by iterative model building and refinement without model bias

scientific article published on 19 April 2008

Ligand identification using electron-density map correlations

scientific article published on 13 December 2006

Ligand placement based on prior structures: the guided ligand-replacement method

scientific article published on 25 December 2013

Macromolecular structure determination using X-rays, neutrons and electrons: recent developments in Phenix

scientific article published on 02 October 2019

MolProbity: More and better reference data for improved all-atom structure validation

scientific article published on 25 October 2017

New tools for the analysis and validation of cryo-EM maps and atomic models

scientific article published on 03 September 2018

PHENIX: a comprehensive Python-based system for macromolecular structure solution

scientific article

Polder maps: improving OMIT maps by excluding bulk solvent.

scientific article published on February 2017

Real-space quantum-based refinement for cryo-EM: Q|R#3

scientific article published on 19 November 2020

Solving the scalability issue in quantum-based refinement: Q|R#1.

scientific article published on 30 November 2017

Structural dynamics in the water and proton channels of photosystem II during the S<sub>2</sub> to S<sub>3</sub> transition

scientific article published on 11 November 2021

Structure of photosystem II and substrate binding at room temperature.

scientific article

Structures of the intermediates of Kok's photosynthetic water oxidation clock

scientific article published in Nature

The Phenix software for automated determination of macromolecular structures

scientific article (publication date: September 2011)

Towards automated crystallographic structure refinement with phenix.refine

scientific article (publication date: April 2012)

Untangling the sequence of events during the S2 → S3 transition in photosystem II and implications for the water oxidation mechanism

scientific article published on 20 May 2020

Use of knowledge-based restraints in phenix.refine to improve macromolecular refinement at low resolution

scientific article published on 16 March 2012

phenix.model_vs_data: a high-level tool for the calculation of crystallographic model and data statistics

scientific article

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