Structure and free energy of complex thermodynamic systems

Computers and Intractability: A Guide to the Theory of NP-Completeness

1979 • 45,565 citations

Optimization by Simulated Annealing

1983 • 42,775 citations

Equation of State Calculations by Fast Computing Machines

1953 • 34,935 citations

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

1983 • 14,615 citations

Principles that Govern the Folding of Protein Chains

1973 • 6,771 citations

Nonphysical sampling distributions in Monte Carlo free-energy estimation: Umbrella sampling

1977 • 5,626 citations

A new algorithm for adaptive multidimensional integration

1978 • 1,543 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

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

1987 • 1,419 citations

Phase Transitions of the Lennard-Jones System

1969 • 1,355 citations

Monte Carlo free energy estimates using non-Boltzmann sampling: Application to the sub-critical Lennard-Jones fluid

1974 • 1,340 citations

<scp>AMBER</scp>: Assisted model building with energy refinement. A general program for modeling molecules and their interactions

1981 • 1,120 citations

Computer simulation of protein folding

1975 • 1,020 citations

Energy parameters in polypeptides. 9. Updating of geometrical parameters, nonbonded interactions, and hydrogen bond interactions for the naturally occurring amino acids

1983 • 947 citations

Theoretical Studies of Protein Folding

1983 • 831 citations

Protein states and proteinquakes.

1985 • 810 citations

Monte Carlo simulation of differences in free energies of hydration

1985 • 720 citations

Multiple Conformational States of Proteins: A Molecular Dynamics Analysis of Myoglobin

1987 • 663 citations

Free Energy Calculations by Computer Simulation

1987 • 406 citations

Soft-Sphere Equation of State

1970 • 396 citations

Energy-Minimization Approach to the Atomic Geometry of Semiconductor Surfaces

1978 • 376 citations

Intermolecular potentials from crystal data. 6. Determination of empirical potentials for O-H...O = C hydrogen bonds from packing configurations

1984 • 343 citations

Phase Transition of the Lennard-Jones System. II. High-Temperature Limit

1970 • 329 citations

Algorithm 611: Subroutines for Unconstrained Minimization Using a Model/Trust-Region Approach

1983 • 315 citations

Stochastic exploration of molecular mechanics energy surfaces. Hunting for the global minimum

1987 • 300 citations

Motions in Proteins

1979 • 281 citations

Acquisition of Three-Dimensional Structure of Proteins

1973 • 248 citations

Undecidability and intractability in theoretical physics

1985 • 235 citations

Perturbation Theory and Equation of State for Fluids

1969 • 209 citations

The free energy of spheres with dipoles: Monte Carlo with multistage sampling

1973 • 134 citations

Free energies of hydration of solute molecules. 1. Improvement of the hydration shell model by exact computations of overlapping volumes

1987 • 132 citations

Computer simulation of the conformational properties of oligopeptides. Comparison of theoretical methods and analysis of experimental results

1979 • 125 citations

Prediction of the native conformation of a polypeptide by a statistical‐mechanical procedure. I. Backbone structure of enkephalin

1985 • 115 citations

Prediction of the native conformation of a polypeptide by a statistical‐mechanical procedure. II. average backbone structure of enkephalin

1986 • 111 citations

Free energies of hydration of solute molecules. 3. Application of the hydration shell model to charged organic molecules

1987 • 92 citations

An approach to the multiple-minima problem in protein folding by relaxing dimensionality

1987 • 81 citations

Refined models for computer simulation of protein folding

1979 • 73 citations

Free energies of hydration of solute molecules. 2. Application of the hydration shell model to nonionic organic molecules

1987 • 63 citations

Prediction of the native conformation of a polypeptide by a statistical‐mechanical procedure. III. Probable and average conformations of enkephalin

1987 • 50 citations

Expert system for protein engineering: its application in the study of chloramphenicol acetyltransferase and avian pancreatic polypeptide

1987 • 30 citations

Evolution and stability of polypeptide chain conformation: a simulation study

1981 • 28 citations

Monte Carlo recursion evaluation of free energy

1988 • 22 citations

Determination of the free volume and the entropy by a Monte Carlo method

1970 • 21 citations

Conformational study of neurotensin

1984 • 16 citations

Calculation of the minimum energy conformation of acetylcholine using a global optimization technique

1981 • 13 citations

Estimation of the entropy from Monte Carlo acceptance ratios. (Comments on the preceding article)

1973 • 9 citations