CHARMM


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AcronymDefinition
CHARMMChemistry At Harvard Molecular Mechanics
References in periodicals archive ?
Development and current status of the CHARMM force field for nucleic acids.
A truncated Newton minimizer adapted for CHARMM and biomolecular applications.
Comparison of TNPACK with Other Two CHARMM Minimizers and LM-BFGS for BPTI (1704 Variables)
We have tested the force-decomposition idea in a MD simulation program with the computes bonded and nonbonded force fields compatible with the commercial CHARMM program.
Crystallographic disorders and unfilled valence atoms were corrected using alternate conformations and valence monitor options and were subjected to energy minimization by applying CHARMM (Chemistry at HARvard Macromolecular Mechanics) force fields.
After ligand preparation, hydrogen bonds were added and energy minimization was done using CHARMM force field.
La eleccion del campo de fuerza se atribuye a los arreglos geometricos leves de forma que no inducen al modelo construido al empaquetamiento, ya que el uso de otros campos de fuerza tales como AMBER y CHARMM modifican significativamente la estructura del modelo obtenido rompiendo el puente disulfuro generando asi cambios conformacionales sobre el grafico de Ramachandran, induciendo al modelo a un empaquetamiento; en los estudios experimentales estos rompimientos no se presentan (excepto cuando se ligan los agonistas), es decir, que si en los modelos construidos no existe el puente disulfuro en el estado inactivo de la proteina se impide hacer uso del modelo propuesto en ensayos de acoplamiento (docking)
The research cluster runs standard versions of molecular engineering and simulation applications including AMBER, CHARMM and Moil.
Veridian PBS-Pro, Wolfram Mathematica, NAG, Absoft, Lahey, Backbone Networks, NAMD, CHARMM, and TurboGenomics.