microtubule affinity-regulating kinase 2 (mark2) protein has a substantial role in regulation of vital cellular processes like induction of polarity, regulation of cell junctions, cytoskeleton structure and cell differentiation. the abnormal function of this protein has been associated with a number of pathological conditions like alzheimer disease, autism, several carcinomas and development of...

  Objective(s): A fast and reliable evaluation of the binding energy from a single conformation of a molecular complex is an important practical task. Artificial neural networks (ANNs) are strong tools for predicting nonlinear functions which are used in this paper to predict binding energy. We proposed a structure that obtains binding energy using physicochemical molecular descripti...

The vertex version of PI index is a molecular structure descriptor which is similar to vertex version of Szeged index. In this paper, we compute the vertex-PI index of TUC4C8(S), TUC4C8(R) and HAC5C7[r, p].

diagnosis of infected and affected dentine is an important factor in clininal restorative treatment of dentine. in this study, the ir and raman spectra of the sound dentine, infected dentine and affected dentine are reported. the structure of infected dentine and affected dentine has been compared with the sound dentine and hydroxyapatite. it is shown while the infected dentine has lost its str...

III. Homonuclear Diatomics: Second-Row Elements 14 A. The diatomic boron molecule 16 1. Σg state 16 2. Σg state 19 B. The diatomic oxygen and carbon molecules in their lowest states 20 1. O2 20 2. Reflection symmetry 21 3. Electron repulsion 23 4. MCSCF calculations for O2 24 5. The C2 molecule 25 C. Spectroscopic notation for diatomic molecules 28 D. States of other homonuclear diatomic molecu...

The molecular structures of the two lowest-energy conformers of proline, Pro-I and Pro-II, have been characterized by ab initio electronic structure computations. An extensive MP2/6-31G* quartic force field for Pro-I, containing 62,835 unique elements in the internal coordinate space, was computed to account for anharmonic vibrational effects, including total zero-point contributions to isotopo...

The self-similar symmetry that occurs between atomic nuclei, biological growth structures, the solar system, globular clusters and spiral galaxies suggests that a similar pattern should characterize atomic and molecular structures. This possibility is explored in terms of the current molecular structure-hypothesis and its extension into four-dimensional space-time. It is concluded that a quantu...

We present a method for calculating, by computer simulation, the direct correlation function c(1; 2) for a molecular liquid in the form of a spherical harmonic expansion. This allows us to test, at the most fundamental level, predictions of the structure of molecular liquids using density functional and integral equation approaches. As an example, we test some simple ansatzes for c(1; 2) for pr...