Optimization of protein force-field parameters with the Protein Data Bank
نویسندگان
چکیده
منابع مشابه
Optimization of protein force-field parameters with the Protein Data Bank
We propose a novel method to optimize existing force-field parameters for protein systems. The method consists of minimizing the summation of the square of the force acting on each atom in the proteins with the structures from the Protein Data Bank. We performed this optimization to the partial-charge and torsion-energy parameters of the AMBER parm96 force field, using 100 molecules from the Pr...
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The Worldwide Protein Data Bank (wwPDB; wwpdb.org) is the international collaboration that manages the deposition, processing and distribution of the PDB archive. The online PDB archive at ftp://ftp.wwpdb.org is the repository for the coordinates and related information for more than 47 000 structures, including proteins, nucleic acids and large macromolecular complexes that have been determine...
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ژورنال
عنوان ژورنال: Chemical Physics Letters
سال: 2003
ISSN: 0009-2614
DOI: 10.1016/j.cplett.2003.10.107