The statistical-thermodynamic basis for computation of binding affinities: a critical review

Some Factors in the Interpretation of Protein Denaturation

1959 • 4,817 citations

Solvation energy in protein folding and binding

1986 • 1,853 citations

Coupling of Local Folding to Site-Specific Binding of Proteins to DNA

1994 • 1,382 citations

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

1989 • 1,052 citations

Principles of protein–protein recognition

1975 • 1,028 citations

Entropic Contributions to Rate Accelerations in Enzymic and Intramolecular Reactions and the Chelate Effect

1971 • 980 citations

The development of a simple empirical scoring function to estimate the binding constant for a protein-ligand complex of known three-dimensional structure

1994 • 975 citations

Proteins under pressure

1994 • 682 citations

Functional group contributions to drug-receptor interactions

1984 • 523 citations

Role of diffusion in ligand binding to macromolecules and cell-bound receptors

1982 • 412 citations

On the pH Dependence of Protein Stability

1993 • 409 citations

Free Energy Calculations by Computer Simulation

1987 • 406 citations

Hydrophilicity of cavities in proteins

1996 • 390 citations

On the attribution of binding energy in antigen-antibody complexes McPC 603, D1.3, and HyHEL-5

1989 • 367 citations

Computational Methods to Predict Binding Free Energy in Ligand-Receptor Complexes

1995 • 345 citations

The Theory of Pressure Effects on Enzymes

1981 • 343 citations

Calculation of the free energy of association for protein complexes

1992 • 326 citations

The price of lost freedom: entropy of bimolecular complex formation

1989 • 323 citations

The Contribution of Vibrational Entropy to Molecular Association

1994 • 312 citations

Multiple‐site titration and molecular modeling: Two rapid methods for computing energies and forces for ionizable groups in proteins

1993 • 293 citations

Application of the Three-Dimensional Structures of Protein Target Molecules in Structure-Based Drug Design

1994 • 272 citations

Thermodynamic stability of water molecules in the bacteriorhodopsin proton channel: a molecular dynamics free energy perturbation study

1996 • 251 citations

Design of enzyme inhibitors using iterative protein crystallographic analysis

1991 • 228 citations

Absolute and relative binding free energy calculations of the interaction of biotin and its analogs with streptavidin using molecular dynamics/free energy perturbation approaches

1993 • 227 citations

The binding potential, a neglected linkage concept

1965 • 221 citations

pH-Dependent Processes in Protein

1985 • 180 citations

Entropy in biological binding processes: Estimation of translational entropy loss

1994 • 179 citations

Energetic origins of specificity of ligand binding in an interior nonpolar cavity of T4 lysozyme

1995 • 176 citations

Structural energetics of peptide recognition: Angiotensin II/antibody binding

1993 • 167 citations

Co-operativity in protein-protein association

1989 • 162 citations

Entropy Changes Accompanying Association Reactions of Proteins

1963 • 152 citations

Molecular modeling software and methods for medicinal chemistry

1990 • 148 citations

Elusive affinities

1995 • 145 citations

What determines the strength of noncovalent association of ligands to proteins in aqueous solution?

1993 • 136 citations

Role of hydrophobicity in the binding of coenzymes

1978 • 133 citations

Prediction of protein complexes using empirical free energy functions

1996 • 98 citations

Thermodynamics of amide hydrogen bond formation in polar and apolar solvents

1989 • 88 citations

Statistical thermodynamic analysis of peptide and protein insertion into lipid membranes

1996 • 77 citations

Reversible high-pressure dissociation of lactic dehydrogenase from pig muscle

1980 • 74 citations

Structure-based drug design

1994 • 70 citations

The ?cratic correction? and related fallacies

1995 • 56 citations

Surface Area Included in Energy Refinement of Proteins

1993 • 50 citations

Pressure-induced structural changes of pig heart lactic dehydrogenase

1981 • 36 citations

Kinetics of reconstitution of porcine muscle lactic dehydrogenase after reversible high pressure dissociation

1980 • 34 citations

Quantum simulation of ferrocytochrome c

1988 • 18 citations