While DNA is mostly a primary carrier of genetic information and displays a regular duplex structure, RNA can form very complicated and conserved 3D structures displaying a large variety of functions, such as being an intermediary carrier of the genetic information, translating such information into the protein machinery of the cell, or even acting as a chemical catalyst. At the base of such fu...

a closed form three-dimensional solution is presented for determination of the local buckling (cell buckling) load of the nanosheets. moreover, an expression is proposed for the effective 2d young’s modulus of the unit cell of the nanosheet. in this regard, a three-dimensional efficient space-frame-like geometrical model with angular and extensional compliances is considered to investigate stab...

A force field for vanadium-oxos was developed and tested with a variety of complexes with coordination numbers of 5 or 6 and formal oxidations states of +4 or +5 on the metal. Similarly, a semiempirical quantum mechanical method for transition metals was extended to vanadium. In this research soft and hard ligands were studied, as were ligands coordinated through single, multiple, and dative bo...

Human serum albumin (HSA) is the most abundant protein in the blood plasma. Molecular dynamics simulations of subdomain IIA of HSA and its complex with salicylic acid (SAL) were performed to investigate structural changes induced by the ligand binding. To estimate the binding affinity of SAL molecule to subdomains IB and IIA in HSA protein, binding free energies were calculated using the Molecu...

Computerized molecular models of adenosine triphosphate, adenosine tri-arsenate and adenosine trivanadate have been generated using the molecular mechanics technique. The analysis of structural parameters indicated that, at least theoretically, adenosine triarsenate is a realistic candidate for replacement of adenosine triphosphate in biochemical pathways. On the contrary, the structural arrang...

the basics of quantum mechanics and statistical thermodynamics were used to predict the potential energy and intermolecular forces of asphaltene molecules. the parameters associated with the chemical structure were also estimated for a specific asphaltene molecule to predict the mie potential function. based on the structural results, a new form of the virial eos with peneloux correction was de...

background: occupational and environmental exposures mostly represent mixtures of genotoxic agents, whereas the specificity of biomarker measurements varies widely. exploration of correlations among biomarkers contributes to the further progress of molecular cancer epidemiology and to the selection of the optimal biomarkers for the investigation of human exposure to carcinogens. the aim of this...