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Protonation States of Homocitrate and Nearby Residues in Nitrogenase Studied by Computational Methods and Quantum Refinement

The journal of physical chemistry. B, 2017-09, Vol.121 (35), p.8242-8262

2017

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Does the crystal structure of vanadium nitrogenase contain a reaction intermediate? Evidence from quantum refinement

Journal of biological inorganic chemistry, 2020-09, Vol.25 (6), p.847-861

2020

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A base measure of precision for protein stability predictors: structural sensitivity

BMC bioinformatics, 2021-02, Vol.22 (1), p.88-14, Article 88

2021

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Interplay between Conformational Entropy and Solvation Entropy in Protein–Ligand Binding

Journal of the American Chemical Society, 2019-02, Vol.141 (5), p.2012-2026

2019

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Entropy–Entropy Compensation between the Protein, Ligand, and Solvent Degrees of Freedom Fine-Tunes Affinity in Ligand Binding to Galectin-3C

JACS Au, 2021-04, Vol.1 (4), p.484-500

2021

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An LRR/Malectin Receptor-Like Kinase Mediates Resistance to Non-adapted and Adapted Powdery Mildew Fungi in Barley and Wheat

Frontiers in plant science, 2016-12, Vol.7, p.1836-1836

2016

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Cell death triggering and effector recognition by Sw-5 SD-CNL proteins from resistant and susceptible tomato isolines to Tomato spotted wilt virus

Molecular plant pathology, 2016-12, Vol.17 (9), p.1442-1454

2016

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Random mutagenesis of the nucleotide-binding domain of NRC1 (NB-LRR Required for Hypersensitive Response-Associated Cell Death-1), a downstream signalling nucleotide-binding, leucine-rich repeat (NB-LRR) protein, identifies gain-of-function mutations in the nucleotide-binding pocket

The New phytologist, 2015-10, Vol.208 (1), p.210-223

2015

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Protonation and Reduction of the FeMo Cluster in Nitrogenase Studied by Quantum Mechanics/Molecular Mechanics (QM/MM) Calculations

Journal of chemical theory and computation, 2018-12, Vol.14 (12), p.6653-6678

2018

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Quantum Refinement Does Not Support Dinuclear Copper Sites in Crystal Structures of Particulate Methane Monooxygenase

Angewandte Chemie (International ed.), 2018-01, Vol.57 (1), p.162-166

International ed. in English, 2018

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Systematic Investigation of the Data Set Dependency of Protein Stability Predictors

Journal of chemical information and modeling, 2020-10, Vol.60 (10), p.4772-4784

2020

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Three Simple Properties Explain Protein Stability Change upon Mutation

Journal of chemical information and modeling, 2021-04, Vol.61 (4), p.1981-1988

2021

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Mechanism of hydrogen peroxide formation by lytic polysaccharide monooxygenase

Chemical science (Cambridge), 2019-01, Vol.10 (2), p.576-586

2019

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Automated orientation of water molecules in neutron crystallographic structures of proteins

Acta crystallographica. Section D, Biological crystallography., 2020-10, Vol.76 (10), p.1025-1032

2020

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Are crystallographic B-factors suitable for calculating protein conformational entropy?

Physical chemistry chemical physics : PCCP, 2019, Vol.21 (33), p.18149-18160

2019

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Geometry and Electronic Structure of the P‑Cluster in Nitrogenase Studied by Combined Quantum Mechanical and Molecular Mechanical Calculations and Quantum Refinement

Inorganic chemistry, 2019-08, Vol.58 (15), p.9672-9690

2019

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Exploring ligand dynamics in protein crystal structures with ensemble refinement

Acta crystallographica. Section D, Biological crystallography., 2021-08, Vol.77 (8), p.1099-1115

2021

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Refinement of protein structures using a combination of quantum‐mechanical calculations with neutron and X‐ray crystallographic data

Acta crystallographica. Section D, Biological crystallography., 2019-04, Vol.75 (4), p.368-380

2019

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Mechanism of hydrogen peroxide formation by lytic polysaccharide monooxygenaseElectronic supplementary information (ESI) available. See DOI: 10.1039/c8sc03980a

2019-01

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Mechanism of hydrogen peroxide formation by lytic polysaccharide monooxygenase† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c8sc03980a

Chemical science (Cambridge), 2018-10, Vol.10 (2), p.576-586

2018

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Improving identification and validation of water molecules in protein crystal structures with molecular dynamics simulations

Acta crystallographica. Section A, Foundations and advances, 2019-08, Vol.75 (a2), p.e167-e167

2019

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Are crystallographic -factors suitable for calculating protein conformational entropy?

Physical chemistry chemical physics : PCCP, 2019-08, Vol.21 (33), p.18149-1816

2019

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Refinement of protein structures using a combination of quantum‐mechanical calculations with neutron and X‐ray crystallographic data. Corrigendum

Acta crystallographica. Section D, Biological crystallography., 2020-01, Vol.76 (1), p.85-86

2020

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Binding free energies in the SAMPL5 octa-acid host–guest challenge calculated with DFT-D3 and CCSD(T)

Journal of computer-aided molecular design, 2017-01, Vol.31 (1), p.87-106

2017

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Correction: Mechanism of hydrogen peroxide formation by lytic polysaccharide monooxygenase

Chemical science (Cambridge), 2019-09, Vol.1 (35), p.8262-8263

2019

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Protonation States of Homocitrate and Nearby Residues in Nitrogenase Studied by Computational Methods and Quantum Refinement

Does the crystal structure of vanadium nitrogenase contain a reaction intermediate? Evidence from quantum refinement

A base measure of precision for protein stability predictors: structural sensitivity

Interplay between Conformational Entropy and Solvation Entropy in Protein–Ligand Binding

Entropy–Entropy Compensation between the Protein, Ligand, and Solvent Degrees of Freedom Fine-Tunes Affinity in Ligand Binding to Galectin-3C

An LRR/Malectin Receptor-Like Kinase Mediates Resistance to Non-adapted and Adapted Powdery Mildew Fungi in Barley and Wheat

Cell death triggering and effector recognition by Sw-5 SD-CNL proteins from resistant and susceptible tomato isolines to Tomato spotted wilt virus

Random mutagenesis of the nucleotide-binding domain of NRC1 (NB-LRR Required for Hypersensitive Response-Associated Cell Death-1), a downstream signalling nucleotide-binding, leucine-rich repeat (NB-LRR) protein, identifies gain-of-function mutations in the nucleotide-binding pocket

Protonation and Reduction of the FeMo Cluster in Nitrogenase Studied by Quantum Mechanics/Molecular Mechanics (QM/MM) Calculations

Quantum Refinement Does Not Support Dinuclear Copper Sites in Crystal Structures of Particulate Methane Monooxygenase

Systematic Investigation of the Data Set Dependency of Protein Stability Predictors

Three Simple Properties Explain Protein Stability Change upon Mutation

Mechanism of hydrogen peroxide formation by lytic polysaccharide monooxygenase

Automated orientation of water molecules in neutron crystallographic structures of proteins

Are crystallographic B-factors suitable for calculating protein conformational entropy?

Geometry and Electronic Structure of the P‑Cluster in Nitrogenase Studied by Combined Quantum Mechanical and Molecular Mechanical Calculations and Quantum Refinement

Exploring ligand dynamics in protein crystal structures with ensemble refinement

Refinement of protein structures using a combination of quantum‐mechanical calculations with neutron and X‐ray crystallographic data

Mechanism of hydrogen peroxide formation by lytic polysaccharide monooxygenaseElectronic supplementary information (ESI) available. See DOI: 10.1039/c8sc03980a

Mechanism of hydrogen peroxide formation by lytic polysaccharide monooxygenase† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c8sc03980a

Improving identification and validation of water molecules in protein crystal structures with molecular dynamics simulations

Are crystallographic -factors suitable for calculating protein conformational entropy?

Refinement of protein structures using a combination of quantum‐mechanical calculations with neutron and X‐ray crystallographic data. Corrigendum

Binding free energies in the SAMPL5 octa-acid host–guest challenge calculated with DFT-D3 and CCSD(T)

Correction: Mechanism of hydrogen peroxide formation by lytic polysaccharide monooxygenase

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