On the multiple‐minima problem in the conformational analysis of polypeptides. V. Application of the self‐consistent electrostatic field and the electrostatically driven monte carlo methods to bovine pancreatic trypsin inhibitor

Equation of State Calculations by Fast Computing Machines

1953 • 34,935 citations

Semianalytical treatment of solvation for molecular mechanics and dynamics

1990 • 3,585 citations

Analytical molecular surface calculation

1983 • 2,454 citations

Solvation energy in protein folding and binding

1986 • 1,853 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

Structural patterns in globular proteins

1976 • 1,286 citations

The α-helix dipole and the properties of proteins

1978 • 985 citations

Conformational Substates in Proteins

1988 • 984 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

Accessible surface areas as a measure of the thermodynamic parameters of hydration of peptides.

1987 • 737 citations

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

1987 • 663 citations

Calculation of protein conformations by proton-proton distance constraints

1985 • 564 citations

Crystallographic refinement of the structure of bovine pancreatic trypsin inhibitor at l.5 Å resolution

1975 • 544 citations

Structure of bovine pancreatic trypsin inhibitor

1984 • 470 citations

The Configuration of Random Polypeptide Chains. II. Theory

1965 • 407 citations

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

1984 • 343 citations

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

1983 • 315 citations

Dipoles of the α-helix and β-sheet: their role in protein folding

1981 • 275 citations

Comparison of two highly refined structures of bovine pancreatic trypsin inhibitor

1987 • 210 citations

Structure and free energy of complex thermodynamic systems

1988 • 205 citations

Empirical solvation models can be used to differentiate native from near‐native conformations of bovine pancreatic trypsin inhibitor

1991 • 185 citations

Structural heterogeneity in protein crystals

1986 • 163 citations

On the multiple‐minima problem in the conformational analysis of polypeptides. II. An electrostatically driven Monte Carlo method—tests on poly(<scp>L</scp>‐alanine)

1988 • 163 citations

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

1987 • 132 citations

Free energies of hydration of solute molecules. 4. Revised treatment of the hydration shell model

1988 • 96 citations

Structural basis of hierarchical multiple substates of a protein. I: Introduction

1989 • 82 citations

The multiple-minima problem in the conformational analysis of polypeptides. III. An Electrostatically Driven Monte Carlo Method: Tests on enkephalin

1989 • 70 citations

On the multiple-minima problem in the conformational analysis of polypeptides. I. Backbone degrees of freedom for a perturbed α-helix

1987 • 62 citations

On the multiple‐minima problem in the conformational analysis of polypeptides. IV. Application of the electrostatically driven monte carlo method to the 20‐residue membrane‐bound portion of melittin

1990 • 52 citations

Variable-Target-Function and Build-up Procedures for the Calculation of Protein Conformation. Application to Bovine Pancreatic Trypsin Inhibitor Using Limited Simulated Nuclear Magnetic Resonance Data

1988 • 50 citations

Structural basis of hierarchical multiple substates of a protein. II: Monte carlo simulation of native thermal fluctuations and energy minimization

1989 • 37 citations

Structural basis of hierarchical multiple substates of a protein. IV: Rearrangements in atom packing and local deformations

1989 • 33 citations

Structural basis of hierarchical multiple substates of a protein. V: Nonlocal deformations

1989 • 28 citations

Structural basis of hierarchical multiple substates of a protein. III: Side chain and main chain local conformations

1989 • 27 citations

Introduction of short-range restrictions in a protein-folding algorithm involving a long-range geometrical restriction and short-, medium-, and long-range interactions

1981 • 24 citations

Flexibility of bovine pancreatic trypsin inhibitor

1978 • 18 citations

Hairpin bend and interhelical interactions in α-helical poly(l-alanine) in water

1972 • 17 citations

Approaches to the Multiple-Minima Problem in Conformational Energy Calculations on Polypeptides and Proteins

1988 • 14 citations