Related references
Note: Only part of the references are listed.Quantum fluctuations and isotope effects in ab initio descriptions of water
Lu Wang et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Effect of quantum nuclear motion on hydrogen bonding
Ross H. McKenzie et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Efficient Calculation of Free Energy Differences Associated with Isotopic Substitution Using Path-Integral Molecular Dynamics
Ondrej Marsalek et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
Hydrogen Tunneling Links Protein Dynamics to Enzyme Catalysis
Judith P. Klinman et al.
ANNUAL REVIEW OF BIOCHEMISTRY, VOL 82 (2013)
Uncovering the Determinants of a Highly Perturbed Tyrosine pKa in the Active Site of Ketosteroid Isomerase
Jason P. Schwans et al.
BIOCHEMISTRY (2013)
Specificity in Transition State Binding: The Pauling Model Revisited
Tina L. Amyes et al.
BIOCHEMISTRY (2013)
Fundamental Challenges in Mechanistic Enzymology: Progress toward Understanding the Rate Enhancements of Enzymes
Daniel Herschlag et al.
BIOCHEMISTRY (2013)
Efficient methods and practical guidelines for simulating isotope effects
Michele Ceriotti et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Thermodynamic framework for identifying free energy inventories of enzyme catalytic cycles
Stephen D. Fried et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2013)
Quantitative dissection of hydrogen bond-mediated proton transfer in the ketosteroid isomerase active site
Paul A. Sigala et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2013)
Electronic Absorption Spectra from MM and ab Initio QM/MM Molecular Dynamics: Environmental Effects on the Absorption Spectrum of Photoactive Yellow Protein
Christine M. Isborn et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
Evaluation of the Energetics of the Concerted Acid-Base Mechanism in Enzymatic Catalysis: The Case of Ketosteroid Isomerase
Stephen D. Fried et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2012)
Efficient First-Principles Calculation of the Quantum Kinetic Energy and Momentum Distribution of Nuclei
Michele Ceriotti et al.
PHYSICAL REVIEW LETTERS (2012)
Unraveling quantum mechanical effects in water using isotopic fractionation
Thomas E. Markland et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2012)
Quantitative, directional measurement of electric field heterogeneity in the active site of ketosteroid isomerase
Aaron T. Fafarman et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2012)
Proton Affinity of the Oxyanion Hole in the Active Site of Ketosteroid Isomerase
William Childs et al.
BIOCHEMISTRY (2010)
Hydrogen Bonding in the Active Site of Ketosteroid Isomerase: Electronic Inductive Effects and Hydrogen Bond Coupling
Philip Hanoian et al.
BIOCHEMISTRY (2010)
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
Stefan Grimme et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Impact of Mutation on Proton Transfer Reactions in Ketosteroid Isomerase: Insights from Molecular Dynamics Simulations
Dhruva K. Chakravorty et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2010)
Enol Tautomers of Watson-Crick Base Pair Models Are Metastable Because of Nuclear Quantum Effects
Alejandro Perez et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2010)
Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics
Ivan S. Ufimtsev et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
Testing geometrical discrimination within an enzyme active site: Constrained hydrogen bonding in the ketosterold isomerase oxyanion hole
Paul A. Sigala et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2008)
Electrostatic contributions to binding of transition state analogues can be very different from the corresponding contributions to catalysis:: Phenolates binding to the oxyanion hole of ketosteroid isomerase
Arieh Warshel et al.
BIOCHEMISTRY (2007)
Testing electrostatic complementarity in enzyme catalysis: Hydrogen bonding in the ketosteroid isomerase oxyanion hole
DA Kraut et al.
PLOS BIOLOGY (2006)
Enzymatic mechanisms for catalysis of enolization: ketosteroid isomerase
RM Pollack
BIOORGANIC CHEMISTRY (2004)
A point-charge force field for molecular mechanics simulations of proteins based on condensed-phase quantum mechanical calculations
Y Duan et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2003)
The catalytic power of ketosteroid isomerase investigated by computer simulation
I Feierberg et al.
BIOCHEMISTRY (2002)
A new conceptual framework for enzyme catalysis - Hydrogen tunneling coupled to enzyme dynamics in flavoprotein and quinoprotein enzymes
MJ Sutcliffe et al.
EUROPEAN JOURNAL OF BIOCHEMISTRY (2002)
Detection of large pKα perturbations of an inhibitor and a catalytic group at an enzyme active site, a mechanistic basis for catalytic power of many enzymes
NC Ha et al.
JOURNAL OF BIOLOGICAL CHEMISTRY (2000)