Prediction of peptide conformation by multicanonical algorithm: New approach to the multiple‐minima problem

Optimization by Simulated Annealing

1983 • 42,775 citations

Equation of State Calculations by Fast Computing Machines

1953 • 34,935 citations

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

1977 • 5,626 citations

New Monte Carlo technique for studying phase transitions

1988 • 2,556 citations

Simulated Tempering: A New Monte Carlo Scheme

1992 • 1,767 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

Multicanonical ensemble: A new approach to simulate first-order phase transitions

1992 • 1,528 citations

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

1987 • 1,419 citations

Automated docking of substrates to proteins by simulated annealing

1990 • 1,193 citations

Multicanonical algorithms for first order phase transitions

1991 • 1,151 citations

Molecular dynamics simulations in biology

1990 • 1,033 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

Prediction of Protein Structure and the Principles of Protein Conformation

1989 • 814 citations

Determination of three‐dimensional structures of proteins from interproton distance data by hybrid distance geometry‐dynamical simulated annealing calculations

1988 • 775 citations

Crystallographic refinement by simulated annealing

1988 • 411 citations

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

1984 • 343 citations

New approach to spin-glass simulations

1992 • 316 citations

Crystallographic refinement by simulated annealing: application to crambin

1989 • 260 citations

Energy-optimized structure of antifreeze protein and its binding mechanism

1992 • 173 citations

A computer model to dynamically simulate protein folding: Studies with crambin

1989 • 166 citations

New Monte Carlo Technique for Studying Phase Transitions

1989 • 154 citations

A comparative study of the simulated‐annealing and Monte Carlo‐with‐minimization approaches to the minimum‐energy structures of polypeptides: [Met]‐enkephalin

1991 • 149 citations

Applications of simulated annealing to peptides

1990 • 141 citations

Conformational Analysis of Flexible Molecules: Location of the Global Minimum Energy Conformation by the Simulated Annealing Method

1988 • 115 citations

A prediction of tertiary structures of peptide by the Monte Carlo simulated annealing method

1989 • 112 citations

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

1991 • 106 citations

α-Helix folding by Monte Carlo simulated annealing in isolated C-peptide of ribonuclease A

1991 • 102 citations

Simulation of an ensemble with varying magnetic field: A numerical determination of the order-order interface tension in theD=2 Ising model

1993 • 101 citations

Properties of interfaces in the two and three dimensional Ising model

1993 • 101 citations

Simulated annealing approach to the study of protein structures

1991 • 81 citations

Locating global minima in optimization problems by a random-cost approach

1993 • 72 citations

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

1990 • 63 citations

Monte Carlo calculation of the surface free energy for the two-dimensional 7-state Potts model, and an estimate for four-dimensional SU(3) gauge theory

1992 • 57 citations

Tertiary Structure Prediction

1989 • 54 citations

Prediction of Low-Energy Structures of Met-Enkephalin by Monte Carlo Simulated Annealing

1992 • 43 citations

Multicanonical Study of the 3D Ising Spin Glass

1993 • 37 citations

Protein folding

1991 • 35 citations

MULTICANONICAL SPIN GLASS SIMULATIONS

1992 • 24 citations

β-sheet folding of fragment (16–36) of bovine pancreatic trypsin inhibitor as predicted by Monte Carlo simulated annealing

1992 • 18 citations

Conformational analysis of polypeptides and proteins for the study of protein folding, molecular recognition, and molecular design

1987 • 14 citations

Search for the Decay<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msup><mml:mrow><mml:mi>D</mml:mi></mml:mrow><mml:mrow><mml:mo>+</mml:mo></mml:mrow></mml:msup></mml:mrow><mml:mo>→</mml:mo><mml:mrow><mml:msup><mml:mrow><mml:mi>μ</mml:mi></mml:mrow><mml:mrow><mml:mo>+</mml:mo></mml:mrow></mml:msup></mml:mrow><mml:mrow><mml:msub><mml:mrow><mml:mi>ν</mml:mi></mml:mrow><mml:mrow><mml:mi>μ</mml:mi></mml:mrow></mml:msub></mml:mrow></mml:math>and an Upper …

1989 • 10 citations

Protein structure predictions with Monte Carlo simulated annealing: Case for the β-sheet

1992 • 1 citations