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

1983 • 14,615 citations

Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model

1985 • 12,977 citations

Optimization of parameters for semiempirical methods I. Method

1989 • 7,513 citations

Ground states of molecules. 38. The MNDO method. Approximations and parameters

1977 • 5,066 citations

A new force field for molecular mechanical simulation of nucleic acids and proteins

1984 • 4,553 citations

Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins

1988 • 3,852 citations

An all atom force field for simulations of proteins and nucleic acids

1986 • 3,388 citations

Molecular mechanics. The MM3 force field for hydrocarbons. 1

1989 • 2,773 citations

Validation of the general purpose tripos 5.2 force field

1989 • 2,743 citations

MOPAC: A semiempirical molecular orbital program

1990 • 2,714 citations

Energy parameters in polypeptides. VII. Geometric parameters, partial atomic charges, nonbonded interactions, hydrogen bond interactions, and intrinsic torsional potentials for the naturally occurring amino acids

1975 • 1,532 citations

Computer Simulation of Molecular Dynamics: Methodology, Applications, and Perspectives in Chemistry

1990 • 1,480 citations

Monte Carlo-minimization approach to the multiple-minima problem in protein folding.

1987 • 1,419 citations

Dynamics of Proteins and Nucleic Acids

1988 • 1,274 citations

Free Energy Via Molecular Simulation: Applications to Chemical and Biomolecular Systems

1989 • 1,052 citations

A Mathematical Contribution to Structure-Activity Studies

1964 • 913 citations

Automated docking with grid‐based energy evaluation

1992 • 911 citations

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

1988 • 829 citations

The computer program LUDI: A new method for the de novo design of enzyme inhibitors

1992 • 821 citations

Electrostatics in biomolecular structure and dynamics

1990 • 695 citations

Validation of the general purpose QUANTA ®3.2/CHARMm® force field

1992 • 557 citations

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1984 • 519 citations

Conformations of cycloheptadecane. A comparison of methods for conformational searching

1990 • 501 citations

Calculation of Molecular Structure and Energy by Force-Field Methods

1976 • 478 citations

Free Energy Calculations by Computer Simulation

1987 • 406 citations

Theoretical Drug Design Methods

1984 • 392 citations

Treatment of electrostatic effects in macromolecular modeling

1989 • 350 citations

Three-dimensional models of neurotransmitter G-binding protein-coupled receptors.

1991 • 330 citations

Free energy of charges in solvated proteins: microscopic calculations using a reversible charging process

1986 • 246 citations

Theoretical and experimental studies of conformations of polypeptides

1971 • 219 citations

ALADDIN: An integrated tool for computer-assisted molecular design and pharmacophore recognition from geometric, steric, and substructure searching of three-dimensional molecular structures

1989 • 188 citations

Marine invertebrates in an algal succession. III. Mechanisms linking habitat complexity with diversity

1987 • 180 citations

Microfolding: Conformational probability map for the alanine dipeptide in water from molecular dynamics simulations

1988 • 163 citations

An analysis of current methodologies for conformational searching of complex molecules

1988 • 149 citations

Molecular modeling software and methods for medicinal chemistry

1990 • 148 citations

Molecular graphics and QSAR in the study of enzyme-ligand interactions. On the definition of bioreceptors

1986 • 137 citations

Three-dimensional modelling of G protein-linked receptors

1990 • 133 citations

Molecular dynamics simulations with experimental restraints

1991 • 120 citations

Efficient search for all low energy conformations of polypeptides by Monte Carlo methods

1991 • 106 citations

Three-dimensional structure-activity relationships

1988 • 102 citations

Applications of simulated annealing to the conformational analysis of flexible molecules

1991 • 101 citations

Molecular Foundations of Drug-Receptor Interaction

1987 • 95 citations

Molecular dynamics with internal coordinate constraints

1988 • 89 citations

The general atomic and molecular electronic structure system hondo: Version 7.0

1989 • 80 citations

Searching for conformers of nine‐ to twelve‐ring hydrocarbons on the MM2 and MM3 energy surfaces: Stochastic search for interconversion pathways

1991 • 78 citations

High temperature annealed molecular dynamics simulations as a tool for conformational sampling. Application to the bicyclic “222” cryptand

1990 • 63 citations

Searching for pharmacophores in large coordinate data bases and its use in drug design.

1989 • 58 citations

Electrostatic Potentials as Descriptors of Molecular Reactivity: The Basis for Some Successful Predictions of Biological Activity

1981 • 57 citations

Molecular determinants of benzodiazepine receptor affinities and anticonvulsant activities.

1989 • 49 citations

Improvement of the hydrogen bonding correction to MNDO for calculations of biochemical interest

1987 • 48 citations

[29] Computer-assisted rational drug design

1991 • 43 citations

[31] Molecular electrostatic potentials for characterizing drug-biosystem interactions

1991 • 42 citations

QUANTUM CHEMICAL STUDIES ON MOLECULAR DETERMINANTS FOR DRUG ACTION*

1981 • 41 citations

Characterization of low-energy conformational domains for Met-enkephalin

1992 • 39 citations

Different approaches to conformational analysis: A comparison of completeness, efficiency, and reliability based on the study of a nine‐membered lactam

1990 • 36 citations

MENTHOR, a database system for the storage and retrieval of three-dimensional molecular structures and associated data searchable by substructural, biologic, physical, or geometric properties

1988 • 35 citations

High directional Monte Carlo procedure coupled with the temperature heating and annealing as a method to obtain the global energy minimum structure of polypeptides and proteins

1991 • 32 citations

Compare Conformer: a program for the rapid comparison of molecular conformers based on interatomic distances and torsion angles

1992 • 28 citations

ChemInform Abstract: A Survey of Methods for Searching the Conformational Space of Small and Medium‐Sized Molecules

1992 • 27 citations

The Molecular Basis of Structure-Activity Relationships: Quantum Chemical Recognition Mechanisms in Drug-Receptor Interactions

1979 • 26 citations

Biophysical chemistry; Molecules to membranes

1991 • 23 citations

HONDO: A General Atomic and Molecular Electronic Structure System

1991 • 23 citations

DMC: A multifunctional hybrid dynamics/Monte Carlo simulation algorithm for the evaluation of conformational space

1992 • 22 citations

Theoretical study of the flexibility and solution conformation of the cyclic opioid peptides [D-Pen2,D-Pen5]enkephalin and [D-Pen2,L-Pen5]enkephalin.

1991 • 17 citations

Templates, consensus patterns and motifs

1991 • 15 citations

RAMBLE: A conformational search program

1990 • 15 citations