Thermodynamics of protein-peptide interactions in the ribonuclease-S system studied by molecular dynamics and free energy calculations

Comparison of simple potential functions for simulating liquid water

1983 • 37,746 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

MOLSCRIPT: a program to produce both detailed and schematic plots of protein structures

1991 • 14,222 citations

The OPLS [optimized potentials for liquid simulations] potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin

1988 • 4,676 citations

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

1984 • 4,553 citations

Statistical Mechanics of Fluid Mixtures

1935 • 3,283 citations

AREAS, VOLUMES, PACKING, AND PROTEIN STRUCTURE

1977 • 2,631 citations

Tertiary templates for proteins

1987 • 1,485 citations

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

1989 • 1,052 citations

Conformation of amino acid side-chains in proteins

1978 • 777 citations

Free energy calculations: a breakthrough for modeling organic chemistry in solution

1989 • 620 citations

The Three-Dimensional Structure of Ribonuclease-S

1970 • 510 citations

Deformable stochastic boundaries in molecular dynamics

1983 • 470 citations

Ligand-receptor interactions

1984 • 458 citations

Contributions of the large hydrophobic amino acids to the stability of staphylococcal nuclease

1990 • 372 citations

Energetics of complementary side chain packing in a protein hydrophobic core

1989 • 346 citations

Calculation of the Relative Change in Binding Free Energy of a Protein-Inhibitor Complex

1987 • 317 citations

MUTATIONAL EFFECTS ON PROTEIN STABILITY

1989 • 311 citations

Hidden Thermodynamics of Mutant Proteins: A Molecular Dynamics Analysis

1989 • 275 citations

Dynamics and design of enzymes and inhibitors

1986 • 250 citations

Dependence of conformational stability on hydrophobicity of the amino acid residue in a series of variant proteins substituted at a unique position of tryptophan synthase alpha subunit.

1987 • 247 citations

Thermodynamics of cavity formation in water. A molecular dynamics study

1982 • 247 citations

Hydrogen bonds involving sulfur atoms in proteins

1991 • 240 citations

The role of internal packing interactions in determining the structure and stability of a protein

1991 • 208 citations

The refined crystal structure of ribonuclease A at 2.0 A resolution.

1982 • 188 citations

Estimation of statistical errors in molecular simulation calculations

1986 • 175 citations

Influence of Interior Packing and Hydrophobicity on the Stability of a Protein

1989 • 173 citations

Active site dynamics of ribonuclease.

1985 • 164 citations

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

1988 • 163 citations

Simulation analysis of the stability mutant R96H of T4 lysozyme

1991 • 162 citations

Nuclear magnetic resonance and neutron diffraction studies of the complex of ribonuclease A with uridine vanadate, a transition-state analog

1985 • 158 citations

Stability of folded conformations

1991 • 151 citations

Correlation proton magnetic resonance studies at 250 MHz of bovine pancreatic ribonuclease. I. Reinvestigation of the histidine peak assignments

1975 • 141 citations

Assignment of the histidine peaks in the nuclear magnetic resonance spectrum of ribonuclease.

1968 • 137 citations

Contribution of the hydrophobic effect to protein stability: analysis based on simulations of the Ile-96----Ala mutation in barnase.

1991 • 136 citations

Thermodynamics of protein-peptide interactions in the ribonuclease S system studied by titration calorimetry

1990 • 121 citations

A new method for carrying out free energy perturbation calculations: Dynamically modified windows

1989 • 116 citations

Free energy calculations on protein stability: Thr-157 .fwdarw. Val-157 mutation of T4 lysozyme

1989 • 108 citations

NMR‐Studies on the Structure of the Active Site of Pancreatic Ribonuclease A

1969 • 95 citations

Heat capacity changes for protein-peptide interactions in the ribonuclease S system

1992 • 93 citations

Segmented anisotropic refinement of bovine ribonuclease A by the application of the rigid-body TLS model

1989 • 91 citations

Calculation of free energy surfaces using the methods of thermodynamic perturbation theory

1987 • 75 citations

Statistical errors in molecular dynamics averages

1985 • 73 citations

The Function of the Pyrimidine Base in the Ribonuclease Reaction

1963 • 72 citations

Sequential ¹H‐NMR assignment and solution structure of bovine pancreatic ribonuclease A

1989 • 72 citations

Proton NMR assignments and regular backbone structure of bovine pancreatic ribonuclease A in aqueous solution

1989 • 71 citations

Mass and step length optimization for the calculation of equilibrium properties by molecular dynamics simulation

1990 • 60 citations

The Aromatic Residues of Bovine Pancreatic Ribonuclease Studied by ¹H Nuclear Magnetic Resonance

1979 • 58 citations

Ribonuclease structure and catalysis: crystal structure of sulfate-free native ribonuclease A at 1.5- .ANG. resolution

1987 • 50 citations

Mutational analysis of protein stability

1991 • 49 citations

Application of free energy simulations to the binding of a transition-state-analogue inhibitor to HTV protease

1992 • 45 citations

Tautomeric states of the histidine residues of bovine pancreatic ribonuclease A. Application of carbon 13 nuclear magnetic resonance spectroscopy.

1980 • 40 citations

Proton‐Magnetic‐Resonance Studies of Complexes of Pancreatic Ribonuclease A with Pyrimidine and Purine Nucleotides

1974 • 39 citations

NUCLEAR MAGNETIC RESONANCE STUDIES OF A RIBONUCLEASE‐DINUCLEOSIDE PHOSPHONATE COMPLEX AND THEIR IMPLICATIONS FOR THE MECHANISM OF THE ENZYME

1973 • 37 citations

Specific peptide-protein interactions in the ribonuclease S' system studied by 13C nuclear magnetic resonance spectroscopy with selectively 13C-enriched peptides.

1979 • 25 citations

Thermodynamic calculations on biological molecules

1988 • 17 citations