Improvements to the molecular dynamics simulated annealing procedures: conformational search of the elastin tetrapeptide Boc-Gly-Leu-Gly-Gly-NMe

Optimization by Simulated Annealing

1983 • 42,775 citations

Molecular dynamics with coupling to an external bath

1984 • 27,984 citations

Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes

1977 • 19,896 citations

Computer "Experiments" on Classical Fluids. I. Thermodynamical Properties of Lennard-Jones Molecules

1967 • 8,657 citations

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

1986 • 3,388 citations

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

1987 • 1,419 citations

An internal-coordinate Monte Carlo method for searching conformational space

1989 • 1,067 citations

Prediction of the folding of short polypeptide segments by uniform conformational sampling

1987 • 428 citations

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

1987 • 300 citations

On the multiple-minima problem in the conformational analysis of molecules: deformation of the potential energy hypersurface by the diffusion equation method

1989 • 296 citations

Conformational sampling using high‐temperature molecular dynamics

1990 • 216 citations

An analysis of current methodologies for conformational searching of complex molecules

1988 • 149 citations

Applications of simulated annealing to peptides

1990 • 141 citations

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

1979 • 125 citations

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

1988 • 115 citations

Searching potential energy surfaces by simulated annealing

1986 • 99 citations

Synthetic fragments and analogues of elastin. II. Conformational studies

1990 • 88 citations

Searching potential energy surfaces by simulated annealing

1987 • 72 citations

Molecular dynamics study of the conformational behavior of a representative elastin building block: Boc‐Gly‐Val‐Gly‐Gly‐Leu‐Ome

1992 • 48 citations

Pattern recognition in the prediction of protein structure. II. Chain conformation from a probability-directed search procedure

1989 • 42 citations

Conformational distribution of heptaalanine: Analysis using a new Monte Carlo chain growth method

1992 • 40 citations

Numerical minimization procedures in molecular mechanics: Structural modelling of the solvation of β-cyclodextrin

1992 • 21 citations

Conformational analysis by molecular mechanics energy minimizations of the tetrapeptide Boc-Gly-Leu-Gly-Gly–NMe, a recurring sequence of elastin

1993 • 11 citations

Conformational energy minimization by simulated annealing using molecular dynamics: Some improvements to the monitoring procedure

1991 • 10 citations