The Xplor-NIH NMR molecular structure determination package

VMD: Visual molecular dynamics

1996 • 54,630 citations

Crystallography & NMR System: A New Software Suite for Macromolecular Structure Determination

1998 • 15,791 citations

NMRPipe: A multidimensional spectral processing system based on UNIX pipes

1995 • 15,623 citations

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

1983 • 14,615 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

A new force field for molecular mechanical simulation of nucleic acids and proteins

1984 • 4,553 citations

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

1992 • 3,863 citations

International Tables for Crystallography

2013 • 3,571 citations

Crystallographic R Factor Refinement by Molecular Dynamics

1987 • 1,982 citations

Empirical correlation between protein backbone conformation and C.alpha. and C.beta. 13C nuclear magnetic resonance chemical shifts

1991 • 1,072 citations

Pseudo-structures for the 20 common amino acids for use in studies of protein conformations by measurements of intramolecular proton-proton distance constraints with nuclear magnetic resonance

1983 • 1,012 citations

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

1988 • 775 citations

A common sense approach to peak picking in two-, three-, and four-dimensional spectra using automatic computer analysis of contour diagrams

1991 • 682 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

Use of dipolar 1H–15N and 1H–13C couplings in the structure determination of magnetically oriented macromolecules in solution

1997 • 476 citations

Automated NOESY interpretation with ambiguous distance restraints: the refined NMR solution structure of the pleckstrin homology domain from β-spectrin 1 1Edited by P. E. Wright

1997 • 427 citations

Crystallographic refinement by simulated annealing

1988 • 411 citations

Three-dimensional solution structure of the 44kDa ectodomain of SIV gp41

1998 • 405 citations

Three-dimensional structure of proteins determined by molecular dynamics with interproton distance restraints: application to crambin.

1986 • 322 citations

A calculation strategy for the structure determination of symmetric demers by ¹H NMR

1993 • 313 citations

Direct Structure Refinement against Residual Dipolar Couplings in the Presence of Rhombicity of Unknown Magnitude

1998 • 301 citations

Influence of non-bonded parameters on the quality of NMR structures: a new force field for NMR structure calculation.

1999 • 253 citations

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

1986 • 252 citations

The three-dimensional structure of α1-purothionin in solution: combined use of nuclear magnetic resonance, distance geometry and restrained molecular dynamics

1986 • 250 citations

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

1985 • 248 citations

R-factor, FreeR, and Complete Cross-Validation for Dipolar Coupling Refinement of NMR Structures

1999 • 239 citations

Improving the Packing and Accuracy of NMR Structures with a Pseudopotential for the Radius of Gyration

1999 • 235 citations

Ambiguous NOEs and automated NOE assignment

1998 • 230 citations

Crystallographic Computing 4. Techniques and New Technologies

1989 • 222 citations

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

1996 • 210 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

Improvements and Extensions in the Conformational Database Potential for the Refinement of NMR and X-ray Structures of Proteins and Nucleic Acids

1997 • 186 citations

Defining long range order in NMR structure determination from the dependence of heteronuclear relaxation times on rotational diffusion anisotropy

1997 • 184 citations

Internal Coordinates for Molecular Dynamics and Minimization in Structure Determination and Refinement

2001 • 174 citations

Theoretical investigation of the thermal ring opening of bicyclobutane to butadiene. Evidence for a nonsynchronous process

1988 • 165 citations

Relaxation matrix refinement of the solution structure of squash trypsin inhibitor

1991 • 160 citations

Assessing the Quality of Solution Nuclear Magnetic Resonance Structures by Complete Cross-Validation

1993 • 150 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

Structural Basis for SRY-dependent 46-X,Y Sex Reversal: Modulation of DNA Bending by a Naturally Occurring Point Mutation

2001 • 144 citations

A new method for refinement of macro molecular structures based on nuclear overhauser effect spectra

1989 • 139 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

The VMD-XPLOR Visualization Package for NMR Structure Refinement

2001 • 114 citations

Sources of and Solutions to Problems in the Refinement of Protein NMR Structures against Torsion Angle Potentials of Mean Force

2000 • 93 citations

Improving the Accuracy of NMR Structures of RNA by Means of Conformational Database Potentials of Mean Force as Assessed by Complete Dipolar Coupling Cross-Validation

2003 • 77 citations

χ₁ Rotamer Populations and Angles of Mobile Surface Side Chains Are Accurately Predicted by a Torsion Angle Database Potential of Mean Force

2002 • 76 citations

Combining Experimental Information from Crystal and Solution Studies: Joint X-Ray and NMR Refinement

1992 • 72 citations

Three-dimensional structure of phoratoxin in solution: combined use of nuclear magnetic resonance, distance geometry, and restrained molecular dynamics

1987 • 72 citations

The use of 1JC?H? coupling constants as a probe for protein backbone conformation

1993 • 69 citations

Direct Refinement against Proton–Proton Dipolar Couplings in NMR Structure Determination of Macromolecules

2000 • 68 citations

Reweighted atomic densities to represent ensembles of NMR structures.

2002 • 64 citations

Using Conjoined Rigid Body/Torsion Angle Simulated Annealing to Determine the Relative Orientation of Covalently Linked Protein Domains from Dipolar Couplings

2002 • 64 citations

Improving the Accuracy of NMR Structures of DNA by Means of a Database Potential of Mean Force Describing Base−Base Positional Interactions

2001 • 64 citations

An Empirical Correlation between Amide Deuterium Isotope Effects on ¹³C^α Chemical Shifts and Protein Backbone Conformation

1997 • 53 citations

Determining the Magnitude of the Fully Asymmetric Diffusion Tensor from Heteronuclear Relaxation Data in the Absence of Structural Information

1998 • 48 citations

Carbonyl CSA Restraints from Solution NMR for Protein Structure Refinement

2001 • 41 citations

A Potential Involving Multiple Proton Chemical-Shift Restraints for Nonstereospecifically Assigned Methyl and Methylene Protons

1996 • 29 citations