Enthalpic Contribution to Protein Stability: Insights from Atom-Based Calculations and Statistical Mechanics

Comparison of simple potential functions for simulating liquid water

1983 • 37,746 citations

Intermolecular and Surface Forces

2011 • 17,408 citations

<scp>CHARMM</scp>: A program for macromolecular energy, minimization, and dynamics calculations

1983 • 14,615 citations

The interpretation of protein structures: Estimation of static accessibility

1971 • 5,771 citations

Protein folding and association: Insights from the interfacial and thermodynamic properties of hydrocarbons

1991 • 5,267 citations

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

1984 • 4,553 citations

Dominant forces in protein folding

1990 • 3,682 citations

Semianalytical treatment of solvation for molecular mechanics and dynamics

1990 • 3,585 citations

Thermochemical kinetics

1970 • 3,579 citations

The Energy Landscapes and Motions of Proteins

1991 • 3,100 citations

Free Volume and Entropy in Condensed Systems III. Entropy in Binary Liquid Mixtures; Partial Molal Entropy in Dilute Solutions; Structure and Thermodynamics in Aqueous Electrolytes

1945 • 2,766 citations

Proteins: Structures and Molecular Properties

1986 • 2,694 citations

AREAS, VOLUMES, PACKING, AND PROTEIN STRUCTURE

1977 • 2,631 citations

Optimized intermolecular potential functions for liquid hydrocarbons

1984 • 2,198 citations

Stability of Proteins Small Globular Proteins

1979 • 2,139 citations

Solvation energy in protein folding and binding

1986 • 1,853 citations

Hydrogen bonding in globular proteins

1984 • 1,760 citations

The Solubility of Amino Acids and Two Glycine Peptides in Aqueous Ethanol and Dioxane Solutions

1971 • 1,417 citations

Optimized Cluster Expansions for Classical Fluids. II. Theory of Molecular Liquids

1972 • 1,329 citations

Hidden structure in liquids

1982 • 1,328 citations

Electrostatic Interactions in Macromolecules: Theory and Applications

1990 • 1,324 citations

Stability of Protein Structure and Hydrophobic Interaction

1988 • 1,293 citations

pKa's of ionizable groups in proteins: atomic detail from a continuum electrostatic model

1990 • 1,056 citations

Contribution of Hydrophobic Interactions to the Stability of the Globular Conformation of Proteins

1962 • 986 citations

Group contributions to the thermodynamic properties of non-ionic organic solutes in dilute aqueous solution

1981 • 971 citations

Response of a Protein Structure to Cavity-Creating Mutations and Its Relation to the Hydrophobic Effect

1992 • 933 citations

Hydrophobic bonding and accessible surface area in proteins

1974 • 887 citations

A modified UNIFAC group-contribution model for prediction of phase equilibria and heats of mixing

1987 • 868 citations

Temperature dependence of the hydrophobic interaction in protein folding.

1986 • 865 citations

Heat capacity and entropy changes in processes involving proteins.

1977 • 846 citations

Affinities of amino acid side chains for solvent water

1981 • 846 citations

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

1987 • 737 citations

Proteins: Structures and molecular properties

1985 • 697 citations

Electrostatics in biomolecular structure and dynamics

1990 • 695 citations

Theory of hydrophobic bonding. II. Correlation of hydrocarbon solubility in water with solvent cavity surface area

1972 • 694 citations

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

1987 • 663 citations

Do salt bridges stabilize proteins? A continuum electrostatic analysis

1994 • 629 citations

Comparing the polarities of the amino acids: side-chain distribution coefficients between the vapor phase, cyclohexane, 1-octanol, and neutral aqueous solution

1988 • 595 citations

Thermodynamics of Structural Stability and Cooperative Folding Behavior in Proteins

1992 • 572 citations

An extended rism equation for molecular polar fluids

1981 • 552 citations

Volume changes on protein folding

1994 • 551 citations

Use of liquid hydrocarbon and amide transfer data to estimate contributions to thermodynamic functions of protein folding from the removal of nonpolar and polar surface from water

1992 • 542 citations

Atomic solvation parameters applied to molecular dynamics of proteins in solution

1992 • 527 citations

Macroscopic models of aqueous solutions: biological and chemical applications

1993 • 520 citations

On the Structure of Native, Denatured, and Coagulated Proteins

1936 • 515 citations

Heat capacity of proteins

1990 • 511 citations

Reconciling the Magnitude of the Microscopic and Macroscopic Hydrophobic Effects

1991 • 509 citations

Advances in Chemical Physics

1988 • 496 citations

Interpretation of protein titration curves. Application to lysozyme

1972 • 482 citations

Contribution of Hydration to Protein Folding Thermodynamics

1993 • 474 citations

The hydrogen bond in molecular recognition

1987 • 462 citations

STRUCTURAL AND GENETIC ANALYSIS OF PROTEIN STABILITY

1993 • 455 citations

Electrostatics and diffusion of molecules in solution: simulations with the University of Houston Brownian dynamics program

1991 • 442 citations

Extracting hydrophobic free energies from experimental data: relationship to protein folding and theoretical models

1991 • 431 citations

Contribution of Hydration to Protein Folding Thermodynamics

1993 • 419 citations

Strength and co-operativity of contributions of surface salt bridges to protein stability

1990 • 415 citations

Solvation. A molecular dynamics study of a dipeptide in water

1979 • 406 citations

Hydrogen bonding in globular proteins

1992 • 396 citations

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

1990 • 372 citations

A thermodynamic analysis of solvation

1988 • 355 citations

Free energy functions in the extended RISM approximation

1985 • 349 citations

Energetics of complementary side chain packing in a protein hydrophobic core

1989 • 346 citations

Hydrogen Bonding, Hydrophobicity, Packing, and Protein Folding

1993 • 342 citations

On the calculation of electrostatic interactions in proteins

1985 • 331 citations

Contribution to the thermodynamics of protein folding from the reduction in water-accessible nonpolar surface area

1991 • 328 citations

Calculation of the free energy of association for protein complexes

1992 • 326 citations

The Contribution of Vibrational Entropy to Molecular Association

1994 • 312 citations

Hydrophilicity of polar amino acid side-chains is markedly reduced by flanking peptide bonds

1988 • 296 citations

Hydrophobic effect in protein folding and other noncovalent processes involving proteins.

1989 • 295 citations

Calorimetric determination of the enthalpy change for the alpha-helix to coil transition of an alanine peptide in water.

1991 • 294 citations

Empirical Correlation Between Hydrophobic Free Energy and Aqueous Cavity Surface Area

1974 • 284 citations

Contribution of hydrogen bonding to the conformational stability of ribonuclease T1

1992 • 273 citations

Solid model compounds and the thermodynamics of protein unfolding

1991 • 272 citations

Integral equation predictions of liquid state structure for waterlike intermolecular potentials

1982 • 269 citations

The interionic potential of mean force in a molecular polar solvent from an extended RISM equation

1983 • 267 citations

An Effective Solvation Term Based on Atomic Occupancies for Use in Protein Simulations

1993 • 264 citations

Thermodynamic Problems of Protein Structure

1989 • 260 citations

Reaction path study of conformational transitions in flexible systems: Applications to peptides

1990 • 252 citations

Solvent reorganization contribution to the transfer thermodynamics of small nonpolar molecules

1991 • 244 citations

Molecular basis for the Born model of ion solvation

1990 • 238 citations

Contribution of hydration and non-covalent interactions to the heat capacity effect on protein unfolding

1992 • 237 citations

Sidechain torsional potentials and motion of amino acids in porteins: bovine pancreatic trypsin inhibitor.

1975 • 215 citations

Configurational entropy of native proteins

1987 • 211 citations

Secondary structure of the α-amylase polypeptide inhibitor Tendamistat from Streptomyces tendae determined in solution by 1H nuclear magnetic resonance

1985 • 200 citations

Hydration and heat stability effects on protein unfolding

1993 • 194 citations

Thermodynamics of ubiquitin unfolding

1994 • 193 citations

Solubilities and partitioning. 2. Relationships between aqueous solubilities, partition coefficients, and molecular surface areas of rigid aromatic hydrocarbons

1979 • 188 citations

Ab initio studies of hydrogen bonding of N-methylacetamide: structure, cooperativity, and internal rotational barriers

1992 • 185 citations

Energy parameters in polypeptides. 8. Empirical potential energy algorithm for the conformational analysis of large molecules

1978 • 182 citations

Hydrophobic interaction and structural changes in the solvent

1975 • 164 citations

Is the hydrophobic effect stabilizing or destabilizing in proteins?

1991 • 161 citations

Molecular dynamics simulation of protein denaturation:solvation of the hydrophobic cores and secondary structure ofbarnase.

1994 • 157 citations

Stability of folded conformations

1991 • 151 citations

Solvation thermodynamics: An approach from analytic temperature derivatives

1990 • 130 citations

Solvent effects on protein association and protein folding

1990 • 129 citations

A refinement of the crystal structure of diketopiperazine (2,5-piperazinedione)

1959 • 125 citations

Hydrophobic characteristics of folded proteins

1993 • 115 citations

Waterlogged Molecules

1983 • 110 citations

Protein model structure evaluation using the solvation free energy of folding.

1990 • 102 citations

The nature of the N  H…︁OC hydrogen bond: An intermolecular perturbation theory study of the formamide/formaldehyde complex

1990 • 100 citations

Analysis of the heat capacity dependence of protein folding

1992 • 98 citations

Stable configurations of polypeptide chains

1953 • 97 citations

Thermodynamics of bpti folding

1993 • 95 citations

Molecular surface area and hydrophobic effect

1992 • 93 citations

Conformation of cyclic dipeptides. The crystal and molecular structures of cyclo-D-alanyl-L-alanyl and cyclo-L-alanyl-L-alanyl (3,6-dimethylpiperazine-2,5-dione)

1970 • 92 citations

Importance of attractive van der Waals contribution in empirical energy function models for the heat of vaporization of polar liquids

1991 • 88 citations

Application of scaled particle theory to model the hydrophobic effect: implications for molecular association and protein stability

1994 • 87 citations

Group additivity thermodynamics for dissolution of solid cyclic dipeptides into water

1990 • 86 citations

Thermodynamics of barnase unfolding

1994 • 79 citations

Aqueous solvation of N-methylacetamide conformers: comparison of simulations and integral equation theories

1991 • 77 citations

Electrostatic effects on protein stability

1992 • 73 citations

Prediction of the thermodynamics of protein unfolding: the helix-coil transition of poly(L-alanine).

1991 • 70 citations

Crystal structure and conformation of the cyclic dipeptide cyclo-L-prolyl-L-leucyl

1972 • 69 citations

Aspects of protein energetics and dynamics

1993 • 68 citations

Proximity effects on the predictions of the UNIFAC model: I. Ethers

1989 • 57 citations

Effects of Hydrated Water on Protein Unfolding1

1988 • 52 citations

Thermodynamics of dissolution of solid cyclic dipeptides containing hydrophobic side groups

1989 • 49 citations

A Calorimetric Study of the Thermal Stability of Barnase and Its Interaction with 3'GMP

1994 • 47 citations

Lost hydrogen bonds and buried surface area: rationalising stability in globular proteins

1993 • 44 citations

Calorimetric measurement of the enthalpy of dissolution of diketopiperazine in water as a function of temperature

1989 • 35 citations

Internal dynamics of proteins. Short time and long time motions of aromatic sidechains in PTI

1980 • 32 citations

Dissection of protein structure and folding by directed mutagenesis

1992 • 26 citations

Thermodynamic properties of globular proteins and the principle of stabilization of their native structure

1990 • 26 citations

Continuum electrostatics of the C‐peptide: Anatomy of the problem

1992 • 11 citations