Penaeus monodon (class Crustacea, order Decapoda) is one of the largest shrimps of the Penaeidea family from the Indo-West Pacific region. The dioxygen-transporting protein hemocyanin, isolated from the hemolymph of this invertebrate, is composed of three 75-76 kDa structural/functional subunits designated as Pm1, Pm2 and Pm3. The N-terminal sequences of the chains were determined and compared ...

An exploratory semiempirical Hamiltonian (PM3BP) is developed to model hydrogen bonding in nucleic acid base pairs. The PM3BP Hamiltonian is a novel reparametrization of the PM3 Hamiltonian designed to reproduce experimental base pair dimer enthalpies and high-level density-functional results. The parametrization utilized a suite of integrated nonlinear optimization algorithms interfaced with a...

The correlation between the cytotoxicity of seven vitamin K2 (menaquinone) derivatives and thirteen chemical descriptors determined by CONFLEX5/CAChe Worksystem 4.9 (PM3) was investigated. After determination of the conformation of the seven vitamin K2 derivatives and approximation to the molecular form present in vivo (biomimetic) by CONFLEX5, the most stable structure was then determined by C...

Differences in resource use or in tolerances to abiotic conditions are often invoked as potential mechanisms underlying the sympatric distribution of cryptic species. Additionally, the microbiome can provide physiological adaptations of the host to environmental conditions. We determined the intra- and interspecific variability of the microbiomes of three cryptic nematode species of the Litodit...

We have examined the performance of semiempirical quantum mechanical methods in solving the problem of accurately predicting protein-ligand binding energies and geometries. Firstly, AM1 and PM3 geometries and binding enthalpies between small molecules that simulate typical ligand-protein interactions were compared with high level quantum mechanical techniques that include electronic correlation...

L.L. Maksimova and L. Esakia, V. Meskhi showed that the modal logic \({\mathcal {S}}4\) has exactly 5 pretabular extensions PM1–PM5. In this paper, we study problem of unification for all given logics. We PM2 PM3 have finitary, PM1, PM4, PM5 unitary types unification. Complete sets unifiers in logics are described.

We present a new set of geometry-based functional forms for parametrizing effective Coulomb radii and atomic surface tensions of organic solutes in water. In particular, the radii and surface tensions depend in some cases on distances to nearby atoms. Combining the surface tensions with electrostatic effects included in a Fock operator by the generalized Born model enables one to calculate free...

Stereological analysis of liver tissue excised from mature female Rana pipiens starved for 59 days and from a fed control group was conducted both a t the light and electron microscopy levels. Average cellular volume decreased by more than a factor of 4 following prolonged fasting. Nuclear volume was not significantly decreased. Mitochondria1 volume per cell showed a slight, though not statisti...

The pairwise descreening approximation provides a rapid computational algorithm for the evaluation of solute shape effects on electrostatic contributions to solvation energies. In this article we show that solvation models based on this algorithm are useful for predicting free energies of solvation across a wide range of solute functionalities, and we present six new general parametrizations of...