Hydrophilicity of cavities in proteins

Molecular dynamics with coupling to an external bath

1984 • 27,984 citations

Solvent-Accessible Surfaces of Proteins and Nucleic Acids

1983 • 2,685 citations

A computational procedure for determining energetically favorable binding sites on biologically important macromolecules

1985 • 2,597 citations

The interpretation of protein structures: Total volume, group volume distributions and packing density

1974 • 906 citations

A consistent empirical potential for water–protein interactions

1984 • 763 citations

The Entropic Cost of Bound Water in Crystals and Biomolecules

1994 • 571 citations

Structural comparison of two serine proteinase-protein inhibitor complexes: Eglin-C-subtilisin Carlsberg and CI-2-subtilisin Novo

1988 • 307 citations

The high‐resolution X‐ray crystal structure of the complex formed between subtilisin Carlsberg and eglin c, an elastase inhibitor from the leech Hirudo medicinalis

1987 • 289 citations

Buried waters and internal cavities in monomeric proteins

1994 • 280 citations

Internal cavities and buried waters in globular proteins

1986 • 268 citations

Demonstration of Positionally Disordered Water Within a Protein Hydrophobic Cavity by NMR

1995 • 262 citations

Intramolecular cavities in globular proteins

1994 • 180 citations

Crystal structure of recombinant human interleukin-1β at 2·0 Å resolution

1989 • 177 citations

High-resolution three-dimensional structure of interleukin 1.beta. in solution by three- and four-dimensional nuclear magnetic resonance spectroscopy

1991 • 175 citations

Cavities and packing at protein interfaces

1994 • 158 citations

The Free Energy of Xenon Binding to Myoglobin from Molecular Dynamics Simulation

1986 • 130 citations

Refinement of the C2221 crystal form of oxidized uteroglobin at 1.34 Å resolution

1987 • 123 citations

Restrained least squares refinement of native (calcium) and cadmium-substituted carp parvalbumin using X-ray crystallographic data at 1.6-Å resolution

1989 • 116 citations

The accuracy of refined protein structures: comparison of two independently refined models of bovine trypsin

1979 • 114 citations

Simple analysis of noise and hysteresis in (slow-growth) free energy simulations

1991 • 114 citations

Similarities and differences between human cyclophilin A and other β-barrel structures

1992 • 112 citations

Thermodynamics of water mediating protein-ligand interactions in cytochrome P450cam: a molecular dynamics study

1995 • 95 citations

On the Probability of Finding a Water Molecule in a Nonpolar Cavity

1994 • 88 citations

The primary structure and structural characteristics of Achromobacter lyticus protease I, a lysine-specific serine protease

1989 • 86 citations

A molecular dynamics study of thermodynamic and structural aspects of the hydration of cavities in proteins

1991 • 65 citations

Electron density calculations as an extension of protein structure refinement

1985 • 47 citations

Algorithm for the systematic solvation of proteins based on the directionality of hydrogen bonds

1991 • 42 citations

Structure of an interleukin-1.beta. mutant with reduced bioactivity shows multiple subtle changes in conformation that affect protein-protein recognition

1993 • 18 citations