Improving the quality of NMR and crystallographic protein structures by means of a conformational database potential derived from structure databases

PROCHECK: a program to check the stereochemical quality of protein structures

1993 • 23,689 citations

Dictionary of protein secondary structure: Pattern recognition of hydrogen‐bonded and geometrical features

1983 • 14,802 citations

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

1983 • 14,615 citations

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

1995 • 12,826 citations

Comparative Protein Modelling by Satisfaction of Spatial Restraints

1993 • 12,640 citations

The OPLS [optimized potentials for liquid simulations] potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin

1988 • 4,676 citations

Free R value: a novel statistical quantity for assessing the accuracy of crystal structures

1992 • 3,863 citations

An all atom force field for simulations of proteins and nucleic acids

1986 • 3,388 citations

Accurate bond and angle parameters for X-ray protein structure refinement

1991 • 2,467 citations

Crystallographic R Factor Refinement by Molecular Dynamics

1987 • 1,982 citations

Stereochemical quality of protein structure coordinates

1992 • 1,503 citations

Quantitative J correlation: a new approach for measuring homonuclear three-bond J(HNH.alpha.) coupling constants in 15N-enriched proteins

1993 • 975 citations

Backbone-dependent Rotamer Library for Proteins Application to Side-chain Prediction

1993 • 910 citations

Determination of three‐dimensional structures of proteins from interproton distance data by hybrid distance geometry‐dynamical simulated annealing calculations

1988 • 775 citations

The representation of van der Waals (vdW) interactions in molecular mechanics force fields: potential form, combination rules, and vdW parameters

1992 • 721 citations

Stereochemical Criteria for Polypeptide and Protein Chain Conformations

1965 • 715 citations

Stereochemically restrained refinement of macromolecular structures

1985 • 614 citations

Determination of three‐dimensional structures of proteins from interproton distance data by dynamical simulated annealing from a random array of atoms Circumventing problems associated with folding

1988 • 546 citations

Determination of three-dimensional structures of proteins by simulated annealing with interproton distance restraints. Application to crambin, potato carboxypeptidase inhibitor and barley serine proteinase inhibitor 2

1988 • 537 citations

Intermolecular potentials from crystal data. III. Determination of empirical potentials and application to the packing configurations and lattice energies in crystals of hydrocarbons, carboxylic acids, amines, and amides

1974 • 448 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

Refinement of large structures by simultaneous minimization of energy and R factor

1978 • 354 citations

Conformational analysis of the backbone-dependent rotamer preferences of protein sidechains

1994 • 342 citations

Determination of Three-Dimensional Structures of Proteins and Nucleic Acids in Solution by Nuclear Magnetic Resonance Spectroscop

1989 • 342 citations

[11] Model building and refinement practice

1997 • 328 citations

Quality control of protein models: directional atomic contact analysis

1993 • 322 citations

A restrained-parameter thermal-factor refinement procedure

1980 • 312 citations

A new analysis of proton chemical shifts in proteins

1991 • 287 citations

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

1986 • 252 citations

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

1985 • 248 citations

Intrinsic φ,ψ propensities of amino acids, derived from the coil regions of known structures

1995 • 232 citations

Hydration of Proteins

1993 • 230 citations

Determination of the Backbone Dihedral Angles φ in Human Ubiquitin from Reparametrized Empirical Karplus Equations

1996 • 219 citations

Refined solution structure of the oligomerization domain of the tumour suppressor p53

1995 • 217 citations

Distance geometry and related methods for protein structure determination from NMR data

1987 • 215 citations

Sampling and efficiency of metric matrix distance geometry: A novel partial metrization algorithm

1992 • 204 citations

The Impact of Direct Refinement against 13Cα and 13Cβ Chemical Shifts on Protein Structure Determination by NMR

1995 • 204 citations

Stereochemical Criteria for Polypeptide and Protein Chain Conformations

1966 • 183 citations

Computational challenges for macromolecular structure determination by X-ray crystallography and solution NMRspectroscopy

1993 • 176 citations

A 500 ps molecular dynamics simulation study of interleukin-1β in water

1992 • 173 citations

Exploring the Limits of Precision and Accuracy of Protein Structures Determined by Nuclear Magnetic Resonance Spectroscopy

1993 • 155 citations

The use of position‐specific rotamers in model building by homology

1995 • 146 citations

Empirical Comparisons of Models for Chemical-Shift Calculation in Proteins

1993 • 145 citations

The high-resolution three-dimensional solution structures of the oxidized and reduced states of human thioredoxin

1994 • 143 citations

Temperature Dependence of dynamics of hydrated myoglobin

1990 • 136 citations

The Impact of Direct Refinement against Three-Bond HN-CαH Coupling Constants on Protein Structure Determination by NMR

1994 • 136 citations

The Impact of Direct Refinement against Proton Chemical Shifts on Protein Structure Determination by NMR

1995 • 118 citations

¹H‐Nmr stereospecific assignments by conformational data‐base searches

1990 • 100 citations

Solution Structure of Carbonmonoxy Myoglobin Determined from Nuclear Magnetic Resonance Distance and Chemical Shift Constraints

1994 • 99 citations

Molecular Mechanics in Biology: From Structure to Function, Taking Account of Solvation

1994 • 88 citations

Structures of Protein Complexes by Multidimensional Heteronuclear Magnetic Resonance Spectroscopy

1995 • 77 citations

Application of 1H NMR chemical shifts to measure the quality of protein structures.

1995 • 73 citations

Molecular dynamics simulations of the glucocorticoid receptor DNA-binding domain in complex with DNA and free in solution

1995 • 51 citations

Comparison of the solution nuclear magnetic resonance and X-ray crystal structures of human recombinant interleukin-1β

1991 • 51 citations

Measurement of NH-C.alpha.H coupling constants in staphylococcal nuclease by two-dimensional NMR and comparison with x-ray crystallographic results

1989 • 39 citations

Application of 1H NMR chemical shifts to measure the quality of protein structures

1995 • 30 citations

De novo prediction of polypeptide conformations using dihedral probability grid Monte Carlo methodology

1995 • 26 citations

Building proteins from C_α coordinates using the dihedral probability grid Monte Carlo method

1995 • 17 citations

1H-NMR analysis of turkey egg-white lysozyme and comparison with hen egg-white lysozyme

1993 • 17 citations