Torsion angle dynamics for NMR structure calculation with the new program Dyana

Molecular dynamics with coupling to an external bath

1984 • 27,984 citations

Computer Simulation of Liquids

2017 • 20,627 citations

Computer Simulation of Liquids

1988 • 15,963 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

The protein data bank: A computer-based archival file for macromolecular structures

1977 • 8,627 citations

NMR with Proteins and Nucleic Acids

1986 • 7,896 citations

MOLMOL: A program for display and analysis of macromolecular structures

1996 • 7,169 citations

NMR of Proteins and Nucleic Acids

2006 • 5,989 citations

Mathematical Methods of Classical Mechanics

1978 • 4,360 citations

X-PLOR Version 3.1: A System for X-ray Crystallography and NMR

1992 • 3,488 citations

Algorithms for macromolecular dynamics and constraint dynamics

1977 • 1,704 citations

The program XEASY for computer-supported NMR spectral analysis of biological macromolecules

1995 • 1,618 citations

Energy parameters in polypeptides. VII. Geometric parameters, partial atomic charges, nonbonded interactions, hydrogen bond interactions, and intrinsic torsional potentials for the naturally occurring amino acids

1975 • 1,532 citations

NMR structure of the mouse prion protein domain PrP(121–231)

1996 • 1,251 citations

Navigating the Folding Routes

1995 • 1,193 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

Energy parameters in polypeptides. 9. Updating of geometrical parameters, nonbonded interactions, and hydrogen bond interactions for the naturally occurring amino acids

1983 • 947 citations

Some multistep methods for use in molecular dynamics calculations

1976 • 889 citations

Efficient computation of three-dimensional protein structures in solution from nuclear magnetic resonance data using the program DIANA and the supporting programs CALIBA, HABAS and GLOMSA

1991 • 787 citations

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

1988 • 775 citations

Calculation of protein conformations by proton-proton distance constraints

1985 • 564 citations

Torsion angle dynamics: Reduced variable conformational sampling enhances crystallographic structure refinement

1994 • 369 citations

Three-dimensional structure of ectatomin from Ectatomma tuberculatum ant venom

1995 • 363 citations

Improved efficiency of protein structure calculations from NMR data using the program DIANA with redundant dihedral angle constraints

1991 • 335 citations

A Recursive Formulation for Constrained Mechanical System Dynamics: Part II. Closed Loop Systems

1987 • 316 citations

Torsion-Angle Molecular Dynamics as a New Efficient Tool for NMR Structure Calculation

1997 • 308 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

Processing of multi-dimensional NMR data with the new software PROSA

1992 • 259 citations

A Recursive Formulation for Constrained Mechanical System Dynamics: Part I. Open Loop Systems

1987 • 241 citations

Automated stereospecific proton NMR assignments and their impact on the precision of protein structure determinations in solution

1989 • 212 citations

Determination of a high-quality nuclear magnetic resonance solution structure of the bovine pancreatic trypsin inhibitor and comparison with three crystal structures

1992 • 197 citations

The new program OPAL for molecular dynamics simulations and energy refinements of biological macromolecules

1996 • 191 citations

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

1993 • 176 citations

A fast recursive algorithm for molecular dynamics simulation

1993 • 161 citations

GARANT-a general algorithm for resonance assignment of multidimensional nuclear magnetic resonance spectra

1997 • 159 citations

NMR solution structure of the pathogenesis-related protein P14a

1997 • 152 citations

Automated combined assignment of NOESY spectra and three-dimensional protein structure determination.

1997 • 149 citations

Structure determination of the Antp(C39 → S) homeodomain from nuclear magnetic resonance data in solution using a novel strategy for the structure calculation with the programs DIANA, CALIBA, HABAS and GLOMSA

1991 • 118 citations

New Methodology for Computer-Aided Modelling of Biomolecular Structure and Dynamics 1. Non-Cyclic Structures

1989 • 116 citations

Automated Assignment of Simulated and Experimental NOESY Spectra of Proteins by Feedback Filtering and Self-correcting Distance Geometry

1995 • 109 citations

Rapid calculation of first and second derivatives of conformational energy with respect to dihedral angles for proteins general recurrent equations

1984 • 104 citations

Protein simulations using techniques suitable for very large systems: The cell multipole method for nonbond interactions and the Newton‐Euler inverse mass operator method for internal coordinate dynamics

1994 • 94 citations

Computational Aspects of the Study of Biological Macromolecules by Nuclear Magnetic Resonance Spectroscopy

1991 • 90 citations

The NMR solution conformation of unligated human cyclophilin A 1 1Edited by P. E. Wright

1997 • 83 citations

Derivation and testing of explicit equations of motion for polymers described by internal coordinates

1991 • 71 citations

Structure of the ADP complex of the 3-phosphoglycerate kinase from Bacillus stearothermophilus at 1.65 Å

1994 • 70 citations

Sampling Properties of Simulated Annealing and Distance Geometry

1991 • 60 citations

Conformation of a Non-frameshifting RNA Pseudoknot from Mouse Mammary Tumor Virus

1996 • 59 citations

The NMR solution structure of the pheromone Er‐11 from the ciliated protozoan Euplotes raikovi

1996 • 44 citations

The NMR structure of the activation domain isolated from porcine procarboxypeptidase B.

1991 • 43 citations

The NMR solution structure of the pheromone Er‐2 from the ciliated protozoan Euplotes raikovi

1994 • 34 citations

Generalized Euler equations for linked rigid bodies

1994 • 26 citations

Rotational Dynamics of large molecules

1979 • 18 citations

Neue Rechenverfahren für die Proteinstrukturbestimmung mit Hilfe der magnetischen Kernspinresonanz

1993 • 1 citations