Deductive molecular mechanics of sp3carbon atom

A force field for virtual atom molecular mechanics of proteins.

Activities of many biological macromolecules involve large conformational transitions for which crystallography can specify atomic details of alternative end states, but the course of transitions is often beyond the reach of computations based on full-atomic potential functions. We have developed a coarse-grained force field for molecular mechanics calculations based on the virtual interactions...

The Molecular Mechanics Model of Carbon Allotropes

Carbon can form numerous allotropes because of its valency. Graphene, carbon nanotubes,capped carbon nanotubes, buckyballs, and nanocones are well-known polymorphs of carbon.Remarkable mechanical properties of these carbon atoms have made them the subject of intenseresearch. Several studies have been conducted on carbon nanotubes or graphene. In the presentstudy, the molecular mechanics method ...

Combined Molecular Mechanics and Motion Planning approach: modeling of protein flexibility and calculations of atom-atom interactions

An Anisotropic Polarizable Water Model: Incorporation of All-Atom Polarizabilities into Molecular Mechanics Force Fields

published in Advance ACS Absrracrs, March 15, 1994. 0022-3654/94/2098-4180%04.S0/0 associated with the use of the resulting potential, since it is well known that the evaluation of many-body functions is computationally demanding.

Theoretical study of molecular mechanics methods on clonidine drug-carbon nano cone

In this study, geometrical optimizations of Clonidine Drug were carried out with the HF/6-31g basissets .Then, drug was put covalently to carbon nanocone with (5, 1) structure and a length of 150A. Weuse chem Office software and hyper chem at the end data will be presented as tables and Figs.Simulation was done in MM+, AMBER and OPLS force fields by Monte Carlo method. Threeimportant energy par...