(Q53340989)

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CHARMM: A program for macromolecular energy, minimization, and dynamics calculations

scientific article published in 1983

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title

CHARMM: A program for macromolecular energy, minimization, and dynamics calculations (English)

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main subject

general chemistry

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computational mathematics

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1 reference

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6

Martin Karplus

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Robert E. Bruccoleri

series ordinal

2

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Robert E. Bruccoleri

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author name string

Bernard R. Brooks

series ordinal

1

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Barry D. Olafson

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3

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David J. States

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4

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S. Swaminathan

series ordinal

5

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publication date

1983

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published in

Journal of Computational Chemistry

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volume

4

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page(s)

187-217

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issue

2

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cites work

Molecular mechanics and the CAMSEQ processor

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Simulations of the solvent structure for macromolecules. III. Determination of the Na+ counter ion structure

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11 October 2022

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Molecular dynamics studies of NMR relaxation in proteins

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Stereochemistry of polypeptide chain configurations

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Cooperative effects in simulated water

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11 October 2022

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Refinement of protein conformations using a macromolecular energy minimization procedure

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Consistent Force Field for Calculations of Conformations, Vibrational Spectra, and Enthalpies of Cycloalkane and n‐Alkane Molecules

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Dynamics of ligand binding to heme proteins

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Internal dynamics of proteins. Short time and long time motions of aromatic sidechains in PTI.

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Function minimization by conjugate gradients

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Time-Correlation Functions and Transport Coefficients in Statistical Mechanics

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Phase Transition for a Hard Sphere System

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Computer "Experiments" on Classical Fluids. I. Thermodynamical Properties of Lennard-Jones Molecules

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The interpretation of protein structures: Estimation of static accessibility

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Sidechain torsional potentials and motion of amino acids in porteins: bovine pancreatic trypsin inhibitor

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Conformational flexibility and protein folding: rigid structural fragments connected by flexible joints in subtilisin BPN

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Improved simulation of liquid water by molecular dynamics

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Effect of constraints, solvent and crystal environment on protein dynamics

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Dynamics of folded proteins

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Hydrogen Exchange Kinetics and Internal Motions in Proteins and Nucleic Acids

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A Theory of Water and Ionic Solution, with Particular Reference to Hydrogen and Hydroxyl Ions

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Computer simulation of the solvent structure around biological macromolecules

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Crystallographic refinement of the structure of bovine pancreatic trypsin inhibitor at l.5 Å resolution

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Effect of proline residues on protein folding

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An algorithm for the machine calculation of complex Fourier series

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Consistent Force Field Calculations. II. Crystal Structures, Sublimation Energies, Molecular and Lattice Vibrations, Molecular Conformations, and Enthalpies of Alkanes

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11 October 2022

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A general method applicable to the search for similarities in the amino acid sequence of two proteins

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The hinge-bending mode in lysozyme

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11 October 2022

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Complete tyrosine assignments in the high field proton nuclear magnetic resonance spectrum of the bovine pancreatic trypsin inhibitor

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Protein dynamics in solution and in a crystalline environment: a molecular dynamics study

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The String-to-String Correction Problem

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Consistent force field for calculation of vibrational spectra and conformations of some amides and lactam rings

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Theoretical studies of enzymic reactions: dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme

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Side-chain torsional potentials: effect of dipeptide, protein, and solvent environment

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https://opencitations.net/index/coci/api/v1/references/10.1002/JCC.540040211

Studies of nucleotide conformations and interactions. The relative stabilities of double-helical B-DNA sequence isomers

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11 October 2022

https://opencitations.net/index/coci/api/v1/references/10.1002/JCC.540040211

AMBER: Assisted model building with energy refinement. A general program for modeling molecules and their interactions

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11 October 2022

https://opencitations.net/index/coci/api/v1/references/10.1002/JCC.540040211

Theoretical and experimental studies of conformations of polypeptides

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11 October 2022

https://opencitations.net/index/coci/api/v1/references/10.1002/JCC.540040211

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10.1002/JCC.540040211

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release_et2qg74qdfdfjpvrwgkcphc6m4

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CHARMM: A program for macromolecular energy, minimization, and dynamics calculations

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