Extreme electric fields power catalysis in the active site of ketosteroid isomerase

Probing the Electrostatics of Active Site Microenvironments along the Catalytic Cycle for Escherichia coli Dihydrofolate Reductase

(2014) C. Tony Liu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Fundamental Challenges in Mechanistic Enzymology: Progress toward Understanding the Rate Enhancements of Enzymes

(2013) Daniel Herschlag et al.   BIOCHEMISTRY

Calculations of the Electric Fields in Liquid Solutions

(2013) Stephen D. Fried et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Measuring Electrostatic Fields in Both Hydrogen-Bonding and Non-Hydrogen-Bonding Environments Using Carbonyl Vibrational Probes

(2013) Stephen D. Fried et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Thermodynamic framework for identifying free energy inventories of enzyme catalytic cycles

(2013) S. D. Fried et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Electrostatic Effects of Mutations of Ras Glutamine 61 Measured Using Vibrational Spectroscopy of a Thiocyanate Probe

(2012) Amy J. Stafford et al.   BIOCHEMISTRY

Solvent-Induced Infrared Frequency Shifts in Aromatic Nitriles Are Quantitatively Described by the Vibrational Stark Effect

(2012) Nicholas M. Levinson et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A Solvatochromic Model Calibrates Nitriles’ Vibrational Frequencies to Electrostatic Fields

(2012) Sayan Bagchi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Force Field Benchmark of Organic Liquids: Density, Enthalpy of Vaporization, Heat Capacities, Surface Tension, Isothermal Compressibility, Volumetric Expansion Coefficient, and Dielectric Constant

(2011) Carl Caleman et al.   Journal of Chemical Theory and Computation

Direct Measurements of Electric Fields in Weak OH···π Hydrogen Bonds

(2011) Miguel Saggu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Solvation Response along the Reaction Coordinate in the Active Site of Ketosteroid Isomerase

(2010) William Childs et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Decomposition of Vibrational Shifts of Nitriles into Electrostatic and Hydrogen-Bonding Effects

(2010) Aaron T. Fafarman et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Dissecting the paradoxical effects of hydrogen bond mutations in the ketosteroid isomerase oxyanion hole

(2010) D. A. Kraut et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Ketosteroid isomerase provides further support for the idea that enzymes work by electrostatic preorganization

(2010) S. C. L. Kamerlin et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Substrate polarization by residues in Δ5-3-ketosteroid isomerase probed by site-directed mutagenesis and UV resonance Raman spectroscopy

(2010) Janina C. Austin et al.   PROTEIN SCIENCE

Improved side-chain torsion potentials for the Amber ff99SB protein force field

(2010) Kresten Lindorff-Larsen et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

Hydrogen Bond Coupling in the Ketosteroid Isomerase Active Site

(2009) Paul A. Sigala et al.   BIOCHEMISTRY

Stark Realities†

(2009) Steven G. Boxer   JOURNAL OF PHYSICAL CHEMISTRY B

GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

(2008) Berk Hess et al.   Journal of Chemical Theory and Computation

P-LINCS:  A Parallel Linear Constraint Solver for Molecular Simulation

(2007) Berk Hess   Journal of Chemical Theory and Computation