The investigation of the anticancer drugs will be important because of the proliferation ofcancer. We want to take steps to improve public health. The combination of two carbon nanotubes (singlewall nanotube and multi-wall nanotube) and Sup90-Dota (an anticancer drug) was investigated basedon Molecular Mechanic and Semi-Empirical methods. Our goal is to investigate the transfe...

Evaluation of relationships between molecular modeling structural parameters and high-performance liquid chromatography (HPLC) retention data of 11 cardiovascular system drugs by principal component analysis (PCA) in relation to their pharmacological activity was performed. The six retention data parameters were determined on three different HPLC columns (Nucleosil C18 AB with octadecylsilica s...

Chaos criterion for quantum field theory is proposed. Its correspondence with classical chaos criterion in semi-classical regime is shown. It is demonstrated for real scalar field that proposed chaos criterion can be used to investigate stability of classical solutions of field equations. Phenomenon of chaos attracts much attention in various fields of physics. Originally it was associated with...

The molecular electrostatic potential inside the potassium channel protein from Streptomyces liVidans has been investigated using linear scaling semiempirical quantum chemical method, for a variety of geometries, with and without solvating water molecules. The results are compared with those given by a number of popular molecular mechanics force-fields. The difference between the quantum and mo...

Semi-empirical quantum chemistry methods are often believed to be not very successful for transition-metal complexes (TMC). Despite many years of efforts, ground-state symmetries and spin multiplicities evaded the semiempirical modeling, not talking about the lowenergy electronic excitations of the d-shells or geometry dependence of either. The effective Hamiltonian of crystal field method (EHC...

Background The accuracy of ligand-protein docking may be affected by the presence of water molecules on the surface of proteins. Water can form complex bridging networks and can play a critical role in dictating the binding mode of ligands. A recent analysis of high-resolution crystal structures of ligand-protein complexes revealed that 85% of the complexes had one or more water molecules bridg...

These notes contain crash courses on classical and quantum mechanics and on semi-classical analysis as well as a short introduction to one issue in quantum chaos: the semi-classical eigenfunction behaviour for quantum systems having an ergodic classical limit. The emphasis is on explaining the conceptual and structural similarities between the ways in which this question arises in the study of ...

The COnductor-like Screening MOdel of solvent-solute interactions of Klamt and Schüürmann, COSMO, at the semiempirical AM1 level of MO calculations, augmented by limited singles and doubles configuration interaction, proves useful for the study of solvent induced shifts of fluorescence spectra. Optimization of geometry of ground S0 and excited S1 states for each solvent separately provides esti...

There are many claims that quantum mechanics plays a key role in the origin and/or operation of biological organisms. The mechanism of the meiosis, mitosis and gametes life cycle from the view-point of quantum for human has been represented. The quantum gates have been used to simulate these processes for the first time. The reason of several hundred sperms has been explained in the male too