Coupling constants as restraints in ensemble distance driven dynamics

Molecular dynamics with coupling to an external bath

1984 • 27,984 citations

Vicinal Proton Coupling in Nuclear Magnetic Resonance

1963 • 2,349 citations

Spin—spin coupling and the conformational states of peptide systems

1976 • 788 citations

Distance geometry and molecular conformation

1989 • 727 citations

Enhanced sampling in molecular dynamics: use of the time-dependent Hartree approximation for a simulation of carbon monoxide diffusion through myoglobin

1990 • 509 citations

Accurate simulation of protein dynamics in solution.

1988 • 442 citations

An evaluation of computational strategies for use in the determination of protein structure from distance constraints obtained by nuclear magnetic resonance

1991 • 426 citations

Dipolar relaxation and nuclear Overhauser effects in nonrigid molecules: The effect of fluctuating internuclear distances

1980 • 341 citations

Time-averaged nuclear overhauser effect distance restraints applied to tendamistat

1990 • 279 citations

Time-dependent distance restraints in molecular dynamics simulations

1989 • 263 citations

Distance geometry and molecular conformation

1989 • 236 citations

Protein structures from NMR

1988 • 212 citations

Conformational dynamics detected by nuclear magnetic resonance NOE values and J coupling constants

1988 • 205 citations

Modeling side chains in peptides and proteins: Application of the locally enhanced sampling and the simulated annealing methods to find minimum energy conformations

1991 • 184 citations

Refinement of the NMR structures for acyl carrier protein with scalar coupling data

1990 • 160 citations

Nuclear magnetic resonance study of some α-amino acids—I

1963 • 122 citations

Local Structure Due to an Aromatic-Amide Interaction Observed by 1H-Nuclear Magnetic Resonance Spectroscopy in Peptides Related to the N Terminus of Bovine Pancreatic Trypsin Inhibitor

1993 • 120 citations

Structure refinement using time-averaged J-coupling constant restraints

1993 • 114 citations

An empirical correlation between 1JC.alpha.H.alpha. and protein backbone conformation

1992 • 70 citations

“Ensemble” iterative relaxation matrix approach: A new NMR refinement protocol applied to the solution structure of crambin

1993 • 67 citations

Computational studies of ligand diffusion in globins: I. Leghemoglobin

1991 • 64 citations

Use of one-bond C.alpha.-H.alpha. coupling constants as restraints in MD simulations

1992 • 48 citations

Conformational Dependence of One‐Bond C_α,H Spin Coupling in Cyclic Peptides

1981 • 46 citations

Neuropeptide Y

1992 • 45 citations

Combined use of homo‐ and heteronuclear coupling constants as restraints in molecular dynamics simulations

1992 • 36 citations

Structure Determination by NMR: The Modeling of NMR Parameters as Ensemble Averages

1991 • 35 citations

Determination of the three‐dimensional solution structure of the histidine‐containing phosphocarrier protein HPr from Escherichia coli using multidimensional NMR spectroscopy

1992 • 30 citations

Peptide Conformation from Coupling Constants: Scalar Couplings as Restraints in MD Simulations

1992 • 21 citations

Calculation of Molecular Dynamics for Peptides in Dimethyl Sulfoxide: Elimination of Vacuum Effects

1992 • 21 citations