In recent years the statistical mechanics of non-spherical molecules, such as polypeptide chains and protein molecules, has garnered considerable attention as their phase behavior has important scientific and health implications. One example is provided by immunoglobulin, which has a “Y”-shape. In this work, we determine the phase diagram of Y-shaped molecules on a hexagonal lattice through Mon...

The generally used model for rotational diffusion, the Perrin-Stokes-Einstein model [l-3] , is based on hydrodynamics with the “stick” boundary condition. That is, the velocity of the solute molecule surface relative to the nearest solvent molecules is zero. Recently Hu and Zwanzig [4] have derived rotational friction coefficients for spheroids with the “slip” boundary condition. Here, the resi...

Aquasomes are one of the most recently developed delivery system for bioactive molecules like peptide, protein, hormones, antigens and genes to specific sites. Aquasomes are spherical in shape with 60–300 nm particles size. These are nanoparticulate carrier systems but instead of being simple nanoparticles these are three layered self assembled structures, comprised of a solid phase nanocrystal...

A realistic analysis shows that constraining a quantomechanical system produces the effective dynamics to be coupled with abelian/nonabelian gauge fields and quantum potentials induced by the intrinsic and extrinsic geometrical properties of the constraint’s surface. This phenomenon is observable in the effective rotational motion of some simple polyatomic molecules. By considering specific exa...

A general formalism for the calculation of cavitation energies in the framework of the scaled particle theory has been implemented in the Polarizable Continuum Model (PCM), contributing to the nonelectrostatic part of the molecular free energy in solution. The solute cavity and the solvent molecules are described as hard spherocylinders, whose radius and length are related to the actual molecul...

The classical problem of the interaction of a non-emitting spherical body with a zero meanfree-path continuum plasma is solved numerically in the full range of physically allowed free parameters (electron Debye length to body radius ratio, ion to electron temperature ratio, and body bias), and analytically in rigorously defined asymptotic regimes (weak and strong bias, weak and strong shielding...

Performing quantitative structure-activity relationship (QSAR) studies is often a vital early step in the drug development process. If detailed experimental data for the molecules under study is not available, their structure and chemical properties can often be calculated satisfactorily using fast semi-empirical quantum mechanical techniques [1]. Currently, corporate and public databases now c...

The diffusive behavior of ethane and ethylene in single-walled carbon nanotubes is investigated using classical molecular dynamics simulations and density functional theory calculations. At low molecular densities, these nonspherical molecules follow a spiral path inside nanotubes with diameters of 13-22 A, which maximizes the interaction of molecular C-C bonds with the C-C bonds in the nanotub...

Biomembranes shown to behave like elastic sheets, can also suffer plastic deformations. Neutron scattering experiments on partially polymerised wrinkled membranes revealed that when a critical degree of polymerisation is crossed, the wrinkled membranes do not resume their spherical shapes. Instead they remain wrinkled and rigid while their non-polymerised counterparts resume their spherical flo...