Quantum mechanical geometry optimization in solution using a finite element continuum electrostatics method

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

1994 • 5,327 citations

AREAS, VOLUMES, PACKING, AND PROTEIN STRUCTURE

1977 • 2,631 citations

Electrostatic Interactions in Macromolecules: Theory and Applications

1990 • 1,324 citations

Accurate First Principles Calculation of Molecular Charge Distributions and Solvation Energies from Ab Initio Quantum Mechanics and Continuum Dielectric Theory

1994 • 1,041 citations

Solvation thermodynamics of nonionic solutes

1984 • 958 citations

New Model for Calculation of Solvation Free Energies: Correction of Self-Consistent Reaction Field Continuum Dielectric Theory for Short-Range Hydrogen-Bonding Effects

1996 • 945 citations

Focusing of electric fields in the active site of Cu‐Zn superoxide dismutase: Effects of ionic strength and amino‐acid modification

1986 • 759 citations

Theoretical study of blocked glycine and alanine peptide analogs

1991 • 341 citations

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

1993 • 335 citations

Solvent-dependent conformational distributions of some dipeptides

1980 • 254 citations

A quantum Mechanical Investigation of the Conformational Energetics of the Alanine and Glycine Dipeptides in the Gas Phase and in Aqueous Solution

1994 • 151 citations

Analytical derivatives for molecular solutes. I. Hartree–Fock energy first derivatives with respect to external parameters in the polarizable continuum model

1994 • 133 citations

Fast geometry optimizationin self‐cosistent reaction field computations on solvated molecules

1992 • 129 citations

Analytical derivatives for molecular solutes. II. Hartree–Fock energy first and second derivatives with respect to nuclear coordinates

1994 • 101 citations

Developments and trends in three-dimensional mesh generation

1989 • 94 citations

A combined iterative and boundary-element approach for solution of the nonlinear Poisson-Boltzmann equation

1992 • 74 citations

Generalization of analytic energy third derivatives for the RHF closed-shell wave function: Derivative energy and integral formalisms and the prediction of vibration–rotation interaction constants

1986 • 64 citations

Molecular mechanics (MM3). Calculations of furan, vinyl ethers, and related compounds

1993 • 61 citations

Lamé's functions and ellipsoidal harmonics for use in chemical physics

1982 • 60 citations

Theoretical studies on the dihydrofolate reductase mechanism: electronic polarization of bound substrates.

1991 • 47 citations

Ab initio self‐consistent field and potential‐dependent partial equalization of orbital electronegativity calculations of hydration properties of N‐acetyl‐N′‐methyl‐alanineamide

1990 • 45 citations

Pseudospectral Hartree–Fock gradient calculations

1991 • 25 citations