Capturing the Catalytic Proton of Dihydrofolate Reductase: Implications for General Acid–Base Catalysis

Visualizing the protons in a metalloenzyme electron proton transfer pathway

(2020) Hanna Kwon et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

On the Case of the Misplaced Hydrogens

(2020) Prashasti Kumar et al.   CHEMBIOCHEM

Electric Field Measurements Reveal the Pivotal Role of Cofactor–Substrate Interaction in Dihydrofolate Reductase Catalysis

(2020) Aduragbemi S. Adesina et al.   ACS Catalysis

Evolution Conserves the Network of Coupled Residues in Dihydrofolate Reductase

(2019) Jiayue Li et al.   BIOCHEMISTRY

Evolutionary Effects on Bound Substrate pKa in Dihydrofolate Reductase

(2018) Anil R. Mhashal et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The Neutron Macromolecular Crystallography Instruments at Oak Ridge National Laboratory: Advances, Challenges, and Opportunities

(2018) Flora Meilleur et al.   Crystals

The role of the Met20loop in the hydride transfer inEscherichia colidihydrofolate reductase

(2017) Anil R. Mhashal et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Neutron Crystallography for the Study of Hydrogen Bonds in Macromolecules

(2017) Esko Oksanen et al.   MOLECULES

Software update: the ORCA program system, version 4.0

(2017) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

Long-Range Electrostatics-Induced Two-Proton Transfer Captured by Neutron Crystallography in an Enzyme Catalytic Site

(2016) Oksana Gerlits et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Neutron protein crystallography: A complementary tool for locating hydrogens in proteins

(2016) William B. O'Dell et al.   ARCHIVES OF BIOCHEMISTRY AND BIOPHYSICS

Neutron structures of theHelicobacter pylori5′-methylthioadenosine nucleosidase highlight proton sharing and protonation states

(2016) Michael T. Banco et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Chemical Ligation and Isotope Labeling to Locate Dynamic Effects during Catalysis by Dihydrofolate Reductase

(2015) Louis Y. P. Luk et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Genetic Determinants of Methotrexate Toxicity in Tunisian Patients with Rheumatoid Arthritis: A Study of Polymorphisms Involved in the MTX Metabolic Pathway

(2015) Souhir Chaabane et al.   EUROPEAN JOURNAL OF DRUG METABOLISM AND PHARMACOKINETICS

Direct determination of protonation states and visualization of hydrogen bonding in a glycoside hydrolase with neutron crystallography

(2015) Qun Wan et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Sub-atomic resolution X-ray crystallography and neutron crystallography: promise, challenges and potential

(2015) Matthew P. Blakeley et al.   IUCrJ

Escherichia colidihydrofolate reductase catalyzed proton and hydride transfers: Temporal order and the roles of Asp27 and Tyr100

(2014) C. Tony Liu et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Toward resolving the catalytic mechanism of dihydrofolate reductase using neutron and ultrahigh-resolution X-ray crystallography

(2014) Qun Wan et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Preliminary joint X-ray and neutron protein crystallographic studies of ecDHFR complexed with folate and NADP+

(2014) Qun Wan et al.   Acta Crystallographica Section F-Structural Biology Communications

ThePDB_REDOserver for macromolecular structure model optimization

(2014) Robbie P. Joosten et al.   IUCrJ

The IMAGINE instrument: first neutron protein structure and new capabilities for neutron macromolecular crystallography

(2013) Flora Meilleur et al.   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

Divergent evolution of protein conformational dynamics in dihydrofolate reductase

(2013) Gira Bhabha et al.   NATURE STRUCTURAL & MOLECULAR BIOLOGY

Unraveling the role of protein dynamics in dihydrofolate reductase catalysis

(2013) L. Y. P. Luk et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Protonation-state determination in proteins using high-resolution X-ray crystallography: effects of resolution and completeness

(2012) S. J. Fisher et al.   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

Near-Atomic Resolution Neutron Crystallography on PerdeuteratedPyrococcus furiosusRubredoxin: Implication of Hydronium Ions and Protonation State Equilibria in Redox Changes

(2012) M. G. Cuypers et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Dihydrofolate reductase as a therapeutic target for infectious diseases: opportunities and challenges

(2012) Moni Sharma et al.   Future Medicinal Chemistry

Malarial dihydrofolate reductase as a paradigm for drug development against a resistance-compromised target

(2012) Y. Yuthavong et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Modelling dynamics in protein crystal structures by ensemble refinement

(2012) B Tom Burnley et al.   eLife

Overview of theCCP4 suite and current developments

(2011) Martyn D. Winn et al.   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

Identification of the Elusive Hydronium Ion Exchanging Roles with a Proton in an Enzyme at Lower pH Values

(2011) Andrey Y. Kovalevsky et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

DFTB3: Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method (SCC-DFTB)

(2011) Michael Gaus et al.   Journal of Chemical Theory and Computation

Effects of the Donor–Acceptor Distance and Dynamics on Hydride Tunneling in the Dihydrofolate Reductase Catalyzed Reaction

(2011) Vanja Stojković et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A Dynamic Knockout Reveals That Conformational Fluctuations Influence the Chemical Step of Enzyme Catalysis

(2011) G. Bhabha et al.   SCIENCE

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

(2010) Paul D. Adams et al.   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

Property-optimized Gaussian basis sets for molecular response calculations

(2010) Dmitrij Rappoport et al.   JOURNAL OF CHEMICAL PHYSICS

Enol Tautomers of Watson−Crick Base Pair Models Are Metastable Because of Nuclear Quantum Effects

(2010) Alejandro Pérez et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Inhibitory properties and X-ray crystallographic study of the binding of AR-101, AR-102 and iclaprim in ternary complexes with NADPH and dihydrofolate reductase fromStaphylococcus aureus

(2009) Christian Oefner et al.   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

CHARMM: The biomolecular simulation program

(2009) B. R. Brooks et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

On the determinants of amide backbone exchange in proteins: a neutron crystallographic comparative study

(2008) Brad C. Bennett et al.   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

The pDynamo Program for Molecular Simulations using Hybrid Quantum Chemical and Molecular Mechanical Potentials

(2008) Martin J. Field   Journal of Chemical Theory and Computation

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Mechanism of inhibition of wt-dihydrofolate reductase fromE. coliby tea epigallocatechin-gallate

(2008) Michele Spina et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS