The thermodynamic and structural properties of two-dimensional dense Yukawa liquids are studied with molecular dynamics simulations. ``exact'' simultaneously employed in an advanced scheme for the determination equation state that shows unprecedented level accuracy internal energy, pressure, isothermal compressibility. utilized to formulate a novel empirical correction hypernetted-chain approac...

In the past half century, radioastronomy has changed our perception and understanding of the universe. In this issue of PNAS, the molecular chemistry directly observed within the galaxy is discussed. For the most part, the description of the molecular transformations requires specific kinetic schemes rather than chemical thermodynamics. Ionization of the very abundant molecular hydrogen and ato...

Molecular dynamics (MD) simulations provide essential information about the thermodynamics and kinetics of proteins. Technological advances in both hardware and algorithms have seen this method accessing timescales that used to be unreachable only few years ago. The quest to simulate slow, biologically relevant macromolecular conformational changes, is still open. Here, we present an approximat...

For the purpose of thermodynamics, the universe is divided into two parts: a system and its surroundings. The system is that part of the world in which we have a special interest (e.g. a glass of water or a cell); the surroundings are where we make our observations. Work, heat and energy are the basic concepts of thermodynamics. The most fundamental of these concepts is work: all measurements o...