Hydrophobic interactions are involved in and believed to be the fundamental driving force of
many chemical and biological phenomena in aqueous environments. This review focuses …

Modern simulation and modeling approaches to investigation of biomolecular structure and
function rely heavily on a variety of methods—water models—to approximate the influence …

Molecular dynamics (MD) simulations allow insights into complex processes, but accurate
MD simulations require costly quantum-mechanical calculations. For larger systems, efficient …

Over the last forty years many computer simulations of water have been performed using
rigid non-polarizable models. Since these models describe water interactions in an …

A potential model intended to be a general purpose model for the condensed phases of
water is presented. TIP4P/2005 is a rigid four site model which consists of three fixed point …

The charges and Lennard-Jones parameters of the TIP3P water potential have been
modified to improve its performance under the common condition for molecular dynamics …

Four recent x-ray diffraction measurements of ambient liquid water are reviewed here. Each
of these measurements represents a significant development of the x-ray diffraction …

The calculation of Hartree− Fock exchange (HFX) is computationally demanding for large
systems described with high-quality basis sets. In this work, we show that excellent …

X-ray and neutron diffractions, vibrational spectroscopy, and x-ray Raman scattering and
absorption experiments on water are often interpreted in terms of hydrogen bonding. To this …

Due to its ubiquity in our environment (near or far remote) water is the most investigated
liquid of the literature. Since the advent of molecular simulations in the sixties the key point …