منابع مشابه
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 ...
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Imatinib is an important anticancer drug, which binds specifically to the Abl kinase and blocks its signalling activity. To model imatinib:protein interactions, we have developed a molecular mechanics force field for imatinib and four close analogues, which is consistent with the CHARMM force field for proteins and nucleic acids. Atomic charges and Lennard-Jones parameters were derived from a s...
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deployable scissor type structures are composed of the so-called scissor-like elements (sles), which are connected to each other at an intermediate point through a pivotal connection and allow them to be folded into a compact bundle for storage or transport. several sles are connected to each other in order to form units with regular polygonal plan views. the sides and radii of the polygons are...
A molecular mechanics force field for lignin
A CHARMM molecular mechanics force field for lignin is derived. Parameterization is based on reproducing quantum mechanical data of model compounds. Partial atomic charges are derived using the RESP electrostatic potential fitting method supplemented by the examination of methoxybenzene:water interactions. Dihedral parameters are optimized by fitting to critical rotational potentials and bonded...
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Background: The emerging world of work requires the acquisition of a set of non-technical competencies with technical competencies in a career for sustainable employment. This paper aims at designing and validating a model for integrating the ethical components with technical competencies in curriculum based on competency in industrial mechanics’ branch. Method: The research approach is based ...
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ژورنال
عنوان ژورنال: Journal of Computational Chemistry
سال: 2019
ISSN: 0192-8651,1096-987X
DOI: 10.1002/jcc.26061