In this work, we model the zero-bias conductance for the four different DNA strands that were used in conductance measurement experiment [A. K. Mahapatro, K. J. Jeong, G. U. Lee and D. B. Janes, Nanotechnology, 18, 195202 (2007)]. Our approach consists of three elements: (i) abinitio calculations of DNA, (ii) Green’s function approach for transport calculations and (iii) the use of two paramete...

Objective(s):The mechanism of hypothermia action of acetaminophen (APAP) remains unclear even 125 years after its synthesis. Acetaminophen produces hypothermia. The mechanism of this reduction in core body temperature is not clear but evidence shows that it is not dependent on opioid and cannabinoid receptors. Because of strong documents about the roles of GABA and benzodiazepine receptors in h...

Conformational sampling is one of the bottlenecks in fragment-based protein structure prediction approaches. They generally start with a coarse-grained optimization where mainchain atoms and centroids of side chains are considered, followed by a fine-grained optimization with an all-atom representation of proteins. It is during this coarse-grained phase that fragment-based methods sample intens...

We report on selected activities that took place at the 2013 Spring Meeting of the German Physical Society (DPG) in Regensburg, including the focused sessions and symposium on “Frontiers of Electronic Structure Theory”, the Volker Heine Young Investigator award to Michele Ceriotti, the activities of ETSF (the European Theoretical Spectroscopic Facility), the plenary talk of Olle Eriksson, and a...

Submitted for the MAR13 Meeting of The American Physical Society Simulations of nonequilibrium warm dense gold produced by ultrafast heating B. HOLST, V. RECOULES, M. TORRENT, CEA, DAM, DIF, Arpajon, France, Z. CHEN, V. SAMETOGLU, Y.Y. TSUI, University of Alberta, Canada, S.E. KIRKWOOD, University of Ottawa, Canada, M. REID, University of Northern British Columbia, Canada, S. MAZEVET, LUTH, Obs...

The combination of Quantum Mechanics (QM) and Molecular Mechanics (MM) methods hasbecome alternative tool for many applications that pure QM and MM could not be suitable.The QM/MM method has been used for different type of problems, for example: structuralbiology, surface phenomena, and liquid phase. In this paper we have performed these methods forsome antibiotics and vitamins and then we comp...