SO(4) group and deductive molecular mechanics
نویسندگان
چکیده
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 ...
متن کاملQuantum Mechanics and Group Theory
where xi is the the Cartesian coordinate of a point particle of mass m, Fi is the external force applied to the particle, and the force is assumed to be conservative, the negative gradient of a potential energy function V (x). Newtonian mechanics for rigid bodies can be formulated in a similar way, and this approach can even be extended to relativistic point mechanics. The calculus of variation...
متن کاملMolecular mechanics and electrostatic effects.
Continuum solvent models predict a quadratic charge dependence (linear response) of the free energy of a system of charged solutes. The relation between this prediction and the structure of the solvation shell around the solutes is discussed. Studies of the derivative of the free energy with respect to the charges for different reference states are shown to be a convenient way of testing the li...
متن کاملQuantum Mechanics-Molecular Mechanics Model Study of some Antibiotics and Vitamins in Gas Phases: Investigation of Energy and NMR Chemical Shift
The combination of Quantum Mechanics (QM) and Molecular Mechanics (MM) methods hasbecome alternative tool for many applications that pure QM and MM could not be suitable.The QM/MM method has been used for different type of problems, for example: structuralbiology, surface phenomena, and liquid phase. In this paper we have performed these methods forsome antibiotics and vitamins and then we comp...
متن کاملExact and Optimal Quantum Mechanics/Molecular Mechanics Boundaries.
Motivated by recent work in density matrix embedding theory, we define exact link orbitals that capture all quantum mechanical (QM) effects across arbitrary quantum mechanics/molecular mechanics (QM/MM) boundaries. Exact link orbitals are rigorously defined from the full QM solution, and their number is equal to the number of orbitals in the primary QM region. Truncating the exact set yields a ...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Journal of Molecular Structure: THEOCHEM
سال: 2003
ISSN: 0166-1280
DOI: 10.1016/s0166-1280(03)00163-5