Dielectric Continuum Models for Hydration Effects on Peptide Conformational Transitions

Comparison of simple potential functions for simulating liquid water

1983 • 37,746 citations

Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes

1977 • 19,896 citations

van der Waals Volumes and Radii

1964 • 18,329 citations

<scp>CHARMM</scp>: A program for macromolecular energy, minimization, and dynamics calculations

1983 • 14,615 citations

THE weighted histogram analysis method for free‐energy calculations on biomolecules. I. The method

1992 • 6,255 citations

Molecular Interactions in Solution: An Overview of Methods Based on Continuous Distributions of the Solvent

1994 • 5,327 citations

Numerical recipes: the art of scientific computing

1987 • 3,090 citations

Classical Electrostatics in Biology and Chemistry

1995 • 2,801 citations

Solvent-Accessible Surfaces of Proteins and Nucleic Acids

1983 • 2,685 citations

AREAS, VOLUMES, PACKING, AND PROTEIN STRUCTURE

1977 • 2,631 citations

Accurate Calculation of Hydration Free Energies Using Macroscopic Solvent Models

1994 • 2,072 citations

A rapid finite difference algorithm, utilizing successive over‐relaxation to solve the Poisson–Boltzmann equation

1991 • 1,257 citations

Calculation of the total electrostatic energy of a macromolecular system: Solvation energies, binding energies, and conformational analysis

1988 • 829 citations

Reevaluation of the Born model of ion hydration

1985 • 569 citations

Electrostatic calculations of the pKa values of ionizable groups in bacteriorhodopsin

1992 • 554 citations

First-Principles Calculation of the Folding Free Energy of a Three-Helix Bundle Protein

1995 • 392 citations

Telomerase in Yeast

1995 • 291 citations

Molecular basis for the Born model of ion solvation

1990 • 238 citations

Quantitative treatments of solute/solvent interactions

1994 • 228 citations

Electrostatic calculations of side-chain pKa values in myoglobin and comparison with NMR data for histidines

1993 • 226 citations

Simulations of peptide conformational dynamics and thermodynamics

1993 • 212 citations

Conformational equilibrium in the alanine dipeptide in the gas phase and aqueous solution: a comparison of theoretical results

1992 • 200 citations

Solvation Free Energies Estimated from Macroscopic Continuum Theory: An Accuracy Assessment

1994 • 186 citations

A simple method for the calculation of hydration enthalpies of polar molecules with arbitrary shapes

1987 • 175 citations

Constant-temperature free energy surfaces for physical and chemical processes

1993 • 157 citations

Alkyl chains in a nematic field. 1. A treatment of conformer shape

1990 • 104 citations

The role of hydrogen bonds in protein folding and protein association

1991 • 89 citations

Thermodynamics of amide hydrogen bond formation in polar and apolar solvents

1989 • 88 citations

Effect of temperature and quencher concentration on vibrational relaxation in condensed media

1976 • 87 citations

Transport phenomena and asymmetry effects in membranes with asymmetric fixed charge distributions

1991 • 78 citations

Reverse turns in blocked dipeptides are intrinsically unstable in water

1990 • 78 citations

Resonance Raman characterization of polarons and bipolarons in sodium-doped poly(p-phenylenevinylene)

1992 • 76 citations

Calculation of electrostatic effects at the amino terminus of an alpha helix

1994 • 71 citations

Laser multiphoton dissociation of alkyl cations: 1. Fragmentation mechanism of homologous alkyl cations produced from their iodides

1985 • 50 citations

Stability of a model β-sheet in water

1992 • 41 citations

Temperature dependence of the stacking propensity of adenylyl-3',5'-adenosine

1995 • 31 citations

Advances in biomolecular simulations

1991 • 28 citations

Stacking-unstacking of the dinucleoside monophosphate guanylyl-3',5'-uridine studied with molecular dynamics

1994 • 25 citations

Molecular dipole moments calculated with density functional theory

1994 • 24 citations

Molecular dynamics simulations of helix and turn propensities in model peptides

1993 • 23 citations

Action of a microbial lipase/acyltransferase on phospholipid monolayers

1991 • 22 citations

Continuum electrostatics of the C‐peptide: Anatomy of the problem

1992 • 11 citations