Reverse turns in blocked dipeptides are intrinsically unstable in water

Comparison of simple potential functions for simulating liquid water

1983 • 37,746 citations

Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes

1977 • 19,896 citations

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

1983 • 14,615 citations

Computer "Experiments" on Classical Fluids. I. Thermodynamical Properties of Lennard-Jones Molecules

1967 • 8,657 citations

The Anatomy and Taxonomy of Protein Structure

1981 • 3,376 citations

Empirical Predictions of Protein Conformation

1978 • 3,167 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

β-turns in proteins

1977 • 960 citations

Method for estimating the configurational entropy of macromolecules

1981 • 831 citations

Enhanced protein thermostability from site-directed mutations that decrease the entropy of unfolding.

1987 • 738 citations

Folding of immunogenic peptide fragments of proteins in water solution

1988 • 735 citations

Conformation of peptide fragments of proteins in aqueous solution: implications for initiation of protein folding

1988 • 463 citations

IUPAC-IUB Commission on Biochemical Nomenclature

1970 • 414 citations

A thermodynamic analysis of solvation

1988 • 355 citations

Folding of Polypeptide Chains in Proteins: A Proposed Mechanism for Folding

1971 • 309 citations

Influence of local interactions on protein structure. I. Conformational energy studies of N‐acetyl‐N′‐methylamides of pro‐X and X‐pro dipeptides

1977 • 266 citations

Configurational entropy of native proteins

1987 • 211 citations

Dynamical theory of activated processes in globular proteins.

1982 • 193 citations

Monte Carlo determination of the free energy and internal energy of hydration for the Ala dipeptide at 25.degree.C

1985 • 182 citations

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

1988 • 163 citations

3. Statistical Mechanics

1992 • 161 citations

A Guide to Monte Carlo for Statistical Mechanics: 1. Highways

1977 • 161 citations

The potential of mean force surface for the alanine dipeptide in aqueous solution: a theoretical approach

1985 • 150 citations

Local interactions in bends of proteins.

1977 • 104 citations

Thermodynamics of amide hydrogen bond formation in polar and apolar solvents

1989 • 88 citations

Chain-folding initiation structures in ribonuclease A: conformational analysis of trans-Ac-Asn-Pro-Tyr-NHMe and trans-Ac-Tyr-Pro-Asn-NHMe in water and in the solid state

1984 • 87 citations

Configuration entropy of the alanine dipeptide in vacuum and in solution: a molecular dynamics study

1985 • 60 citations

The thermodynamics of solvophobic effects: A molecular-dynamics study of n-butane in carbon tetrachloride and water

1990 • 58 citations

¹H‐NMR assignment and secondary structure of a Herpes simplex virus glycoprotein D‐1 antigenic domain

1986 • 55 citations

Influence of local interactions on protein structure. II. Conformational energy studies of N‐acetyl‐N′‐methylamides of Ala‐X and X‐Ala dipeptides

1978 • 37 citations

Influence of local interactions on protein structure. III. Conformational energy studies of N‐acety‐N′‐methylamides of Gly‐X and X‐Gly dipeptides

1978 • 35 citations

Bends in globular proteins. A statistical mechanical analysis of the conformational space of dipeptides and proteins

1977 • 31 citations

Influence of local interactions on protein structure. IV. Conformational energy studies of N‐acetyl‐N′‐mehylamides of Ser‐X‐ and X‐Ser dipeptides

1978 • 23 citations

A¹H and¹³C NMR Study on the Role of Salt-Bridges in the Formation of a Type I β-Turn in N-Acetyl-L-Asp-L-Glu-L-Lys-L-Ser-NH₂

1989 • 21 citations

Dipole–dipole interaction and the relative stability of different types of aggregates of helical polypeptides

1978 • 15 citations

Condensation of Co⁺⁺ ions on chondroitin sulfate from transport coefficients and proton NMR measurements in aqueous solutions

1979 • 11 citations

Models of thioredoxin hairpin structures: Conformational properties of ?-turn containing sequences

1986 • 7 citations