Ethylene glycol revisited: Molecular dynamics simulations and visualization of the liquid and its hydrogen-bond network.

Molecular dynamics simulations of liquid ethylene glycol described by the OPLS-AA force field were performed to gain insight into its hydrogen-bond structure. We use the population correlation function as a statistical measure for the hydrogen-bond lifetime. In an attempt to understand the complicated hydrogen-bonding, we developed new molecular visualization tools within the Vish Visualization shell and used it to visualize the life of each individual hydrogen-bond. With this tool hydrogen-bond formation and breaking as well as clustering and chain formation in hydrogen-bonded liquids can be observed directly. Liquid ethylene glycol at room temperature does not show significant clustering or chain building. The hydrogen-bonds break often due to the rotational and vibrational motions of the molecules leading to an H-bond half-life time of approximately 1.5 ps. However, most of the H-bonds are reformed again so that after 50 ps only 40% of these H-bonds are irreversibly broken due to diffusional motion. This hydrogen-bond half-life time due to diffusional motion is 80.3 ps. The work was preceded by a careful check of various OPLS-based force fields used in the literature. It was found that they lead to quite different angular and H-bond distributions.

Visualizing neuronal structures in the human brain via diffusion tensor MRI.

Acquisition, analysis, and visualization of diffusion tensor magnetic resonance imaging (DT-MRI) is still an evolving technology. This article reviews the fundamentals of the data acquisition process and the pipeline leading to visual results that are interpretable by physicians in their clinical practice. The limitations of common approaches for visualizing the retrieved data are discussed and a new statistical method is presented to assess the reliability of the acquired tensor field. A novel visualization method is proposed which is discussed in light of neurophysiological considerations of the perception of colored patterns. It is argued that this method is more accurate for medical data while providing a nearly optimal visual stimulus. The method is evaluated on a patient study with a brain tumor.