Computer Simulation Studies of Finite Temperature Conformational Equilibrium in Alanine-Based Peptides

Canonical dynamics: Equilibrium phase-space distributions

1985 • 20,411 citations

Computer Simulation of Liquids

1988 • 15,963 citations

All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins

1998 • 13,827 citations

A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules

1995 • 12,826 citations

THE weighted histogram analysis method for free‐energy calculations on biomolecules. I. The method

1992 • 6,255 citations

Molecular dynamics simulations at constant pressure and/or temperature

1980 • 5,396 citations

Constant pressure molecular dynamics algorithms

1994 • 5,068 citations

Reversible multiple time scale molecular dynamics

1992 • 3,392 citations

Constant pressure molecular dynamics for molecular systems

1983 • 2,991 citations

The structure of proteins: Two hydrogen-bonded helical configurations of the polypeptide chain

1951 • 2,750 citations

Optimized Monte Carlo data analysis

1989 • 2,506 citations

Explicit reversible integrators for extended systems dynamics

1996 • 1,665 citations

The calculation of the potential of mean force using computer simulations

1995 • 1,640 citations

Spin glasses and the statistical mechanics of protein folding.

1987 • 1,608 citations

Monte Carlo free energy estimates using non-Boltzmann sampling: Application to the sub-critical Lennard-Jones fluid

1974 • 1,340 citations

Unusually stable helix formation in short alanine-based peptides.

1989 • 752 citations

The polypeptide 310-helix

1991 • 633 citations

Statistical Mechanics

1937 • 554 citations

Naked Protein Conformations: Cytochrome c in the Gas Phase

1995 • 479 citations

First-Principles Calculation of the Folding Free Energy of a Three-Helix Bundle Protein

1995 • 392 citations

Fluctuations in Protein Structure from X-Ray Diffraction

1984 • 254 citations

Molecular dynamics simulations of the unfolding of an .alpha.-helical analog of ribonuclease A S-peptide in water

1991 • 217 citations

Calculations on folding of segment B1 of streptococcal protein G 1 1Edited by F. Cohen

1998 • 192 citations

Views of Helical Peptides: A Proposal for the Position of 310-Helix along the Thermodynamic Folding Pathway

1995 • 183 citations

Molecular dynamics simulations of a protein in the canonical ensemble

1993 • 171 citations

Salt Bridge Structures in the Absence of Solvent? The Case for the Oligoglycines

1998 • 171 citations

Constant-temperature free energy surfaces for physical and chemical processes

1993 • 157 citations

Thermodynamics and mechanism of .alpha. helix initiation in alanine and valine peptides

1991 • 154 citations

Biomolecular folding in vacuo!!!(?)

1995 • 128 citations

FTIR Spectroscopy of Alanine-Based Peptides: Assignment of the Amide I′ Modes for Random Coil and Helix

1995 • 99 citations

.alpha.-Helical versus 310-Helical Conformation of Alanine-Based Peptides in Aqueous Solution: An Electron Spin Resonance Investigation

1995 • 86 citations

Critical Main-Chain Length for Conformational Conversion From 3₁₀-Helix to α-Helix in Polypeptides

1990 • 84 citations

Exchange Kinetics of Individual Amide Protons in 15N-Labeled Helical Peptides Measured by Isotope-Edited NMR

1994 • 81 citations

Mass Spectrometry: Recent Advances and Future Directions

1996 • 80 citations

Characterization of Alanine-Rich Peptides, Ac-(AAKAA)_n-GY-NH₂(n= 1−4), Using Vibrational Circular Dichroism and Fourier Transform Infrared. Conformational Determination and Thermal Unfolding

1997 • 73 citations

Experimental molecular dynamics of an alanine-based helical peptide determined by spin label electron spin resonance

1993 • 61 citations

Template-nucleated alanine-lysine helices are stabilized by position-dependent interactions between the lysine side chain and the helix barrel.

1996 • 52 citations

Peer Reviewed: Injected-Ion Mobility Analysis of Biomolecules

1997 • 43 citations

Exploring the peptide 3₁₀‐helix ⇆ α–helix equilibrium with double label electron spin resonance

1995 • 42 citations

Local helix content in an alanine-rich peptide as determined by the complete set of 3JHNα coupling constants

1996 • 25 citations

Modern Computational Methodology Applied to the Simulation of Blocked Trialanine Peptide in Vacuo, Water Clusters, and Bulk Water

1997 • 23 citations