A general screened Coulomb potential based implicit solvent model: Calculation of secondary structure of small peptides

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

1983 • 14,615 citations

All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins

1998 • 13,827 citations

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

1994 • 5,327 citations

Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme

1976 • 4,264 citations

Semianalytical treatment of solvation for molecular mechanics and dynamics

1990 • 3,585 citations

Classical Electrostatics in Biology and Chemistry

1995 • 2,801 citations

Volumen und Hydratationswärme der Ionen

1920 • 2,234 citations

Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics

1999 • 2,213 citations

Calculating the electrostatic potential of molecules in solution: Method and error assessment

1988 • 1,096 citations

pKa's of ionizable groups in proteins: atomic detail from a continuum electrostatic model

1990 • 1,056 citations

Calculations of electrostatic interactions in biological systems and in solutions

1984 • 992 citations

The GB/SA Continuum Model for Solvation. A Fast Analytical Method for the Calculation of Approximate Born Radii

1997 • 945 citations

An empirical valence bond approach for comparing reactions in solutions and in enzymes

1980 • 905 citations

Prediction of Ph-dependent Properties of Proteins

1994 • 811 citations

Electrostatics and diffusion of molecules in solution: simulations with the University of Houston Brownian Dynamics program

1995 • 807 citations

Dielectric Properties of Aqueous Ionic Solutions. Parts I and II

1948 • 686 citations

Optimized δ expansion for relativistic nuclear models

1998 • 652 citations

Hydrophobic Interactions

1980 • 600 citations

Reevaluation of the Born model of ion hydration

1985 • 569 citations

A Comprehensive Analytical Treatment of Continuum Electrostatics

1996 • 552 citations

Calculating total electrostatic energies with the nonlinear Poisson-Boltzmann equation

1990 • 549 citations

Macroscopic models of aqueous solutions: biological and chemical applications

1993 • 520 citations

Structural Changes in Bacteriorhodopsin During Ion Transport at 2 Angstrom Resolution

1999 • 512 citations

POLARITY AND IONIZATION FROM THE STANDPOINT OF THE LEWIS THEORY OF VALENCE.

1920 • 478 citations

Conformation of β-hairpins in protein structures

1989 • 476 citations

Electrostatic Energy and Macromolecular Function

1991 • 463 citations

An SCF Solvation Model for the Hydrophobic Effect and Absolute Free Energies of Aqueous Solvation

1992 • 438 citations

Development of a Generalized Born Model Parametrization for Proteins and Nucleic Acids

1999 • 375 citations

Consistent Calculations of pK_a's of Ionizable Residues in Proteins: Semi-microscopic and Microscopic Approaches

1997 • 354 citations

Computation of electrostatic forces on solvated molecules using the Poisson-Boltzmann equation

1993 • 335 citations

Theoretical treatment of solvent effects on electronic spectroscopy

1992 • 332 citations

Electrostatic effects in macromolecules: fundamental concepts and practical modeling

1998 • 290 citations

The Dynamics of Water-Protein Interactions

1996 • 274 citations

Stereochemical Requirements for β-Hairpin Formation: Model Studies with Four-Residue Peptides and Depsipeptides

1996 • 261 citations

Rules for Antiparallel β-Sheet Design: <scp>d</scp>-Pro-Gly Is Superior to <scp>l</scp>-Asn-Gly for β-Hairpin Nucleation¹

1998 • 260 citations

Insights on β-Hairpin Stability in Aqueous Solution from Peptides with Enforced Type I‘ and Type II‘ β-Turns

1997 • 247 citations

Macroscopic models for studies of electrostatic interactions in proteins: limitations and applicability.

1984 • 246 citations

Solution conformations and thermodynamics of structured peptides: molecular dynamics simulation with an implicit solvation model

1998 • 243 citations

Water-Protein Interactions: Theory and Experiment

1991 • 239 citations

Dielectric relaxation spectra of water adsorbed on lysozyme

1972 • 221 citations

The dielectric constant of the solution in the diffuse and Helmholtz double layers at a charged interface in aqueous solution

1951 • 217 citations

Reduction potentials of various aromatic hydrocarbons and their univalent anions

1956 • 203 citations

Further observations on the electrical properties of hemoglobin-bound water

1969 • 188 citations

A Self-Consistent, Microenvironment Modulated Screened Coulomb Potential Approximation to Calculate pH-Dependent Electrostatic Effects in Proteins

1999 • 171 citations

Continuum Electrostatic Energies of Macromolecules in Aqueous Solutions

1997 • 140 citations

Solvent effect theories: Quantum and classical formalisms and their applications in chemistry and biochemistry

1992 • 140 citations

Thermodynamics and Kinetics of Folding of Two Model Peptides Investigated by Molecular Dynamics Simulations

2000 • 139 citations

Distribution of Helicity within the Model Peptide Acetyl(AAQAA)3amide

1994 • 116 citations

A protein taxonomy based on secondary structure.

1999 • 115 citations

A General Treatment of Solvent Effects Based on Screened Coulomb Potentials

2000 • 109 citations

THE FREE ENERGY OF HYDRATION OF IONS AND THE ELECTROSTRICTION OF THE SOLVENT

1926 • 105 citations

Conformational Memories and the Exploration of Biologically Relevant Peptide Conformations: An Illustration for the Gonadotropin-Releasing Hormone

1996 • 102 citations

Analysis of the Born model for hydration of ions

1986 • 71 citations

Der Einfluss einer Ionenladung auf die Acidität einer Säure

1936 • 65 citations

Curious structure in “canonical” alanine-based peptides

1997 • 62 citations

THE INTER-IONIC ATTRACTION THEORY OF IONIZED SOLUTES. IV. THE INFLUENCE OF VARIATION OF DIELECTRIC CONSTANT ON THE LIMITING LAW FOR SMALL CONCENTRATIONS

1925 • 51 citations

Suggested Correlation between the Visible Photoluminescence and the Fourier Transform Infrared Spectrum of a Porous Silicon Surface

1997 • 51 citations

Characterization of Hydrogen Bonding in a Continuum Solvent Model

2000 • 50 citations

Continuum radial dielectric functions for ion and dipole solution systems

1989 • 47 citations

The dielectric constant of dipole liquids

1938 • 46 citations

Conformational memories and a simulated annealing program that learns: Application to LTB₄

1995 • 36 citations

The Lorentz-Debye-Sack theory and dielectric screening of electrostatic effects in proteins and nucleic acids

1996 • 34 citations

A hierarchical method for generating low-energy conformers of a protein-ligand complex

1998 • 28 citations

Comparison of dielectric response models for simulating electrostatic effects in proteins

1990 • 26 citations

Improved Continuum Electrostatic Modelling in Proteins, with Comparison to Experiment

1994 • 26 citations

Thermodynamics of protein folding: Effects of hydration and electrostatic interactions

1994 • 17 citations

Generation of the Photoacoustic Effect through Heat Diffusion: Transient Grating Measurements in Reverse Micellar Solutions

1997 • 16 citations

Rapid Calculation of Any Dielectric Function for Molecular Dynamics Simulations of Biological Macromolecules

1992 • 13 citations

Electrostatics

1992 • 13 citations

Effective Atomic Charge Model for Solvent and Ion Screening Effect in Iterative Calculation and Application to Monte Carlo Simulation

1996 • 8 citations