▪ Abstract This paper reviews the molecular theory of hydrophobic effects relevant to
biomolecular structure and assembly in aqueous solution. Recent progress has resulted in …

▪ Abstract This review focuses on recent progress in two areas in which computer
simulations with explicit solvent are being applied: the thermodynamic decomposition of free …

The theory of intermolecular forces has advanced very greatly in recent years. It has become
possible to carry out accurate calculations of intermolecular forces for molecules of useful …

We use a simple computational model, proposed originally by Ben-Naim, to study the
anomalous properties of water and the hydrophobic effect. Water molecules are modeled as …

Recent extensions of potential energy functions used in empirical force field calculations
have involved the inclusion of electronic polarizability. To properly include this extension …

This chapter introduces nucleation of gas hydrates. Clathrate hydrate is, by definition, a multi-
component system that has at least two components of a guest gas and water. Nucleation of …

The growth of a methane hydrate seed within a silica slit pore of fixed width has been
studied using All-Atom Molecular Dynamics (AA-MD). An AA force field has been used to …

The method of neutron diffraction and isotopic substitution (NDIS) with H/D substitution on
both the solute and the solvent was used to determine the hydration structure of a methane …

We present molecular dynamics simulation results of a liquid water/methane interface, with
and without an oligomer of poly (methylaminoethylmethacrylate), PMAEMA. PMAEMA is an …

The physical basis for the ''hydrophobic effect''is studied using a simple statistical
mechanical model of water, the ''MB''model, in which water molecules are represented as …