Nigel W. Moriarty

Lawrence Berkeley National Laboratory — United States

Materials Science · Physical Sciences

45h-index65.8kcitations144works2.22yr avg
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Research Topics

Enzyme Structure and Function(69), Protein Structure and Dynamics(52), Computational Drug Discovery Methods(16), Advanced Electron Microscopy Techniques and Applications(16), Advanced Chemical Physics Studies(15)

Publications144 total

Validated ligand geometries for macromolecular refinement restraints and molecular-mechanics force fields
Acta Crystallographica Section D Structural Biology·2026Open Access
BPS2026 – Crystal structure of the light-harvesting complex II: Looking at the mobility changes between dark and illuminated states
Biophysical Journal·2026
New targets and procedures for validating the valence geometry of nucleic acid structures
Nucleic Acids Research·2025· 1 citedOpen Access
AQuaRef: machine learning accelerated quantum refinement of protein structures
Nature Communications·2025· 7 citedOpen Access
Using the Quantum Interface in Phenix to improve and automate metal coordination in macromolecular models
Structural Dynamics·2025Open Access
Validated ligand geometries for macromolecular refinement restraints and molecular mechanics force fields
2025Open Access
Structure of active methyl-CoM reductase, Earth’s main methane producer
2025· 1 citedOpen Access
Quantum-based atomic model refinement becomes reality
Structural Dynamics·2025Open Access
Using the Quantum Interface in Phenix to improve macromolecular model and ligand structures
Structural Dynamics·2025Open Access
Characterization of lignin-degrading enzyme PmdC, which catalyzes a key step in the synthesis of polymer precursor 2-pyrone-4,6-dicarboxylic acid
Journal of Biological Chemistry·2024· 5 citedOpen Access
Quantum-based atomic model refinement becomes reality in <i>Phenix</i>
Acta Crystallographica Section A Foundations and Advances·2024
Protonation of histidine rings using quantum-mechanical methods
Acta Crystallographica Section D Structural Biology·2024· 1 citedOpen Access
AQuaRef: Machine learning accelerated quantum refinement of protein structures
2024· 2 citedOpen Access
Outcomes of the EMDataResource cryo-EM Ligand Modeling Challenge
Nature Methods·2024· 17 citedOpen Access
Guided ligand replacement (GLR)
OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)·2024· 1 citedOpen Access
Author Correction: Structural evidence for intermediates during O2 formation in photosystem II
Nature·2024· 1 citedOpen Access
Outcomes of the EMDataResource Cryo-EM Ligand Modeling Challenge
2024· 2 citedOpen Access
Improved joint X-ray and neutron refinement procedure in <i>Phenix</i>
Acta Crystallographica Section D Structural Biology·2023· 10 citedOpen Access
Optimal clustering for quantum refinement of biomolecular structures: Q|R#4
Theoretical Chemistry Accounts·2023· 3 cited
Using data in the PDB and EMDB for testing new algorithms
Acta Crystallographica Section A Foundations and Advances·2023Open Access
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Frequent Co-authors

Paul D. Adams(41), Pavel V. Afonine(24), Thomas C. Terwilliger(19), Ralf W. Grosse‐Kunstleve(18), Randy J. Read(14), Li‐Wei Hung(11), Airlie J. McCoy(10), Peter H. Zwart(10), Jeffrey J. Headd(9), Jane S. Richardson(9), Oleg V. Sobolev(9), Nicholas K. Sauter(9), Vincent B. Chen(7), David Richardson(7), Nathaniel Echols(6), Michael Frenklach(6), G. Bunkóczi(5), Robert D. Oeffner(5), Billy K. Poon(5), Alexandre Urzhumtsev(5)