Stationary heat conduction in a one-dimensional hard point gas is studied numerically with molecular dynamics simulations and theoretically on the basis of extended thermodynamics. Temperature profile with jumps at the boundaries is analyzed consistently. Heat conductivity seems to converge as the system size tends to infinity.

Human immunodeficiency virus (HIV) encodes an aspartic protease (PR) that cleaves viral polyproteins into mature proteins, thus leading to the formation of infectious particles. Protease inhibitors (PIs) are successful virostatics. However, their efficiency is compromised by antiviral resistance. In the PR sequence of viral variants resistant to the PI nelfinavir, the mutations D30N and L90M ap...

The encapsulation of trityl-functionalised C60 molecules inside carbon nanotubes drastically affects the intermolecular interactions for this species. Whilst the orientations of molecules in the crystal are often controlled by thermodynamics, the molecular orientations in nanotubes are a result of kinetic control imposed by the mechanism of entry into and encapsulation within the nanotube.

Shekhar Garde, Gerhard Hummer, Angel E. Garc a, Michael E. Paulaitis, and Lawrence R. Pratt Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM 87545. Center for Molecular and Engineering Thermodynamics, Department of Chemical Engineering, University of Delaware, Newark, DE 19716 3 Department of Chemical Engineering, Johns Hopkins University, Baltimore, MD 21218. (November 22, ...

Monte Carlo simulations of lattice spin models represent a powerful method for the investigation of confined nematic liquid crystals and allow a study of the molecular organization and thermodynamics of these systems. Here some models of confined liquid crystals, such as polymer dispersed liquid crystals, twisted nematic, in-plane switching liquid crystal displays and hybrid aligned films are d...

We propose a dynamical model for the secondary structure of DNA, which is based on the finite stacking enthalpies used in thermodynamics calculations. In this model, the two strands can separate and the bases are allowed to rotate perpendicular to the sequence axis. We show, through molecular dynamics simulations, that the model has the correct behaviour at the denaturation transition.

A new and promising development in the field of computer simulation of molecular systems is the so-called thermodynamic cycle integration technique, which combines well-known results from statistical thermodynamics with powerful computer simulation methods. The basic formulas, the development and the applications in the areas of drug design, protein engineering and conformational analysis of th...

Molecular Physics An International Journal in the Field of Chemical Physics Publication details, including instructions for authors and subscription information: http://www.informaworld.com/smpp/title~content=t713395160 Torsional anharmonicity in the conformational thermodynamics of flexible molecules Thomas F. Miller III a; David C. Clary a a Physical and Theoretical Chemistry Laboratory, Univ...