Molecular modeling for metalloproteins

Details Molecular modeling for metalloproteins Molecular modeling for metalloproteins

2003-11-26

2010-02-16

Moran, Marjorie (Department: 1631)

Data processing: structural design, modeling, simulation, and em

Simulating nonelectrical device or system

Chemical

C702S022000, C702S027000, C703S011000

Reexamination Certificate

active

07664625

ABSTRACT:
A method for designing a metal ion for use in a molecular dynamics simulation can include the steps of building a metal ion molecule having a center atom and a dummy atom, assigning a van der Waals radius to the center atom, and assigning a charge to the dummy atom. A metal ion molecule may have the center atom covalently linked to one or more dummy atoms resulting in the metal ion molecule having a polyhedron geometry. New force field parameters may be used in methods for designing metal ions for use in molecular dynamics simulations.

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