Many of the shortcomings of present-day object-oriented programming languages can be traced to two phenomena: (i) the lack of general support for software composition, and (ii) the semantic interference between language features addressing operational and compositional aspects of object-oriented programming. To remedy this situation, we propose the development of a “pattern language” for active...

In this article, we present and compare two different, coarse-grained approaches to model electrostatic interactions of disc-shaped aromatic molecules, specifically coronene. Our study builds on our previous work [T. Heinemann et al., J. Chem. Phys. 141, 214110 (2014)], where we proposed, based on a systematic coarse-graining procedure starting from the atomistic level, an anisotropic effective...

Gay-Berne anisotropic potential has been widely used to evaluate the non-bonded interactions between coarse-grained particles being described as elliptical rigid bodies. In this paper, we are presenting a coarse-grained model for twenty kinds of amino acids and proteins, based on the anisotropic Gay-Berne and point electric multipole (EMP) potentials. We demonstrate that the anisotropic coarse-...

We report results obtained from Monte Carlo simulations investigating mesophase formation in two model systems of hard pear-shaped particles. The first model considered is a hard variant of the truncated Stone-expansion model previously shown to form nematic and smectic mesophases when embedded within a 12-6 Gay-Berne-like potential [R. Berardi, M. Ricci, and C. Zannoni, ChemPhysChem 7, 443 (20...

dium during coronary occlusion. Circ Res 26: 301-306, 1970 8. Rubio R, Wiedmeier VT, Berne RM: Relationship between coronary flow and adenosine production and release. J Mol Cell Cardiol 6:561566,1974 9. Fox AC, Reed GE, Glassman E, Kaltman AJ, Silk BB: Release of adenosine from human hearts during angina induced by rapid atria] pacing. J Clin Invest 53: 1447-1457, 1974 10. Somani P, Bachand RT...

Von der Philosophisch-naturwissenschaftlichen Fakultät angenommen. Berne. I am really grateful to many people that directly or indirectly contributed to this work. I do apologize if I do not explicitly name all of them here, but I indeed thank everyone who helped. First I want to express my gratitude to my advisor, Prof. Dr. Torsten Braun. His trust in my work even when things seemed not to be ...

The Gay-Berne model is studied numerically with a choice of parameters allowing for the formation discotic liquid crystal at low temperatures. We show that has strong virial potential-energy correlations in isotropic phase high temperatures, i.e., it obeys criterion existence isomorphs, which are curves approximately invariant structure and dynamics. These properties demonstrated to be reduced ...