Application of molecular dynamics with interproton distance restraints to three-dimensional protein structure determination

<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

Dynamics of folded proteins

1977 • 1,929 citations

A graphics model building and refinement system for macromolecules

1978 • 1,858 citations

Solvation energy in protein folding and binding

1986 • 1,853 citations

Restart procedures for the conjugate gradient method

1977 • 1,684 citations

Calibration of the angular dependence of the amide proton-Cα proton coupling constants, 3JHNα, in a globular protein

1984 • 956 citations

Polypeptide secondary structure determination by nuclear magnetic resonance observation of short proton-proton distances

1984 • 756 citations

Computational crystallography

2012 • 705 citations

DYNAMICS OF PROTEINS: ELEMENTS AND FUNCTION

1983 • 681 citations

Structure of the hydrophobic protein crambin determined directly from the anomalous scattering of sulphur

1981 • 621 citations

Solution conformation of proteinase inhibitor IIA from bull seminal plasma by 1H nuclear magnetic resonance and distance geometry

1985 • 610 citations

Sequential resonance assignments in protein 1H nuclear magnetic resonance spectra

1982 • 585 citations

Sequential resonance assignments as a basis for determination of spatial protein structures by high resolution proton nuclear magnetic resonance

1982 • 568 citations

Calculation of protein conformations by proton-proton distance constraints

1985 • 564 citations

A protein structure from nuclear magnetic resonance data

1985 • 464 citations

An evaluation of the combined use of nuclear magnetic resonance and distance geometry for the determination of protein conformations in solution

1985 • 373 citations

Truncated driven nuclear overhauser effect (TOE). A new technique for studies of selective 1H1H overhauser effects in the presence of spin diffusion

1979 • 355 citations

Picosecond dynamics of tyrosine side chains in proteins

1979 • 336 citations

Conformation of glucagon in a lipid-water interphase by 1H nuclear magnetic resonance

1983 • 336 citations

Amide proton exchange and surface conformation of the basic pancreatic trypsin inhibitor in solution

1982 • 332 citations

A distance geometry program for determining the structures of small proteins and other macromolecules from nuclear magnetic resonance measurements of intramolecular H-H proximities in solution

1984 • 288 citations

An analysis of incorrectly folded protein models

1984 • 282 citations

Solution conformation of a heptadecapeptide comprising the DNA binding helix F of the cyclic AMP receptor protein of Escherichia coli

1985 • 248 citations

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

1985 • 200 citations

Stable calculation of coordinates from distance information

1978 • 163 citations

Structure refinement of oligonucleotides by molecular dynamics with nuclear overhauser effect interproton distance restraints: Application to 5′ d(C-G-T-A-C-G)2

1986 • 148 citations

Protein structural fluctuations during a period of 100 ps

1979 • 142 citations

Application of distance geometry to protein tertiary structure calculations

1979 • 90 citations

Sequence‐specific resonance assignments in the ¹H nuclear‐magnetic‐resonance spectrum of the Lac repressor DNA‐binding domain 1–51 from Escherichia coli by two‐dimensional spectroscopy

1983 • 88 citations

Assessment of errors involved in the determination of interproton distance ratios and distances by means of one- and two-dimensional NOE measurements

1985 • 88 citations

Assignment of the 1H nuclear magnetic resonance spectrum of the proteinase inhibitor IIA from bull seminal plasma by two-dimensional nuclear magnetic resonance at 500 MHz

1983 • 80 citations

Molecular dynamics of myoglobin at 298 degrees K. Results from a 300-ps computer simulation

1985 • 76 citations

Spatially constrained minimization of macromolecules

1986 • 50 citations