The glass science and technology is a rapidly developing field which is focused on
development of new glasses with excellent properties. Glasses are the non-crystalline …

The statistical theory of condensation remains an open interdisciplinary problem for more
than a century. There are only an extremely limited number of specific theoretical examples …

So-called “weak” protein–protein interactions are important for the control of solution
properties and stability at elevated protein concentrations (c 2) but are not practical to …

An ab initio nonadditive three-body potential for argon has been developed using quantum-
chemical calculations at the CCSD (T) and CCSDT levels of theory. Applying this potential …

We study fluctuations of particle number in the presence of a critical point by utilizing
molecular dynamics simulations of the classical Lennard-Jones fluid in a periodic box. The …

We calculated virial coefficients BN, 8≤ N≤ 16, of the Lennard-Jones (LJ) model using both
the Mayer-sampling Monte Carlo method and direct generation of configurations, with …

This article describes the Open Science Grid, a large distributed computational infrastructure
in the United States which supports many different high-throughput scientific applications …

A series of coarse-grained models for molecular simulation of proteins are considered, with
emphasis on the application of predicting protein–protein self-interactions for monoclonal …

The second virial coefficient (B), Boyle temperature (TB), and temperature maximum (T max)
are determined for the nm Lennard-Jones/Mie (LJ/M) potential. The full range of n, m …

We present Mayer-sampling Monte Carlo calculations of the quantum Boltzmann
contribution to the virial coefficients B n, as defined by path integrals, for n= 2 to 4 and for …