Classical atomistic simulations, also known as molecular mechanics simulations, use simple
potential-energy functions to model molecular systems at the atomic level. In this …

Order parameters from deuterium NMR are often used to validate or calibrate molecular
dynamics simulations. This paper gives a short overview of the literature in which …

We describe the development, current features, and some directions for future development
of the Amber package of computer programs. This package evolved from a program that was …

Abstract The CHARMM-GUI Membrane Builder (http://www. charmm-gui.
org/input/membrane), an intuitive, straightforward, web-based graphical user interface, was …

Extensive microscopic molecular dynamics simulations have been performed to study the
effects of short-chain alcohols, methanol and ethanol, on two different fully hydrated lipid …

Lipids have been considered as the predominant components for bioaccumulation of
organic chemicals. However, differences in accumulation properties between different types …

The properties of sodium dodecyl sulfate (SDS) aggregates in saline solutions of excess
sodium chloride (NaCl) or calcium chloride (CaCl2) ions were studied through extensive …

The paradigm of biological membranes has recently gone through a major update. Instead
of being fluid and homogeneous, recent studies suggest that membranes are characterized …

Lateral diffusion plays a crucial role in numerous processes that take place in cell
membranes, yet it is quite poorly understood in native membranes characterized by, eg …

Atomistic molecular dynamics simulations have become an important source of information
for the structure and dynamics of biomembranes at molecular detail difficult to access in …