From owner-chemistry@ccl.net Wed Mar 4 17:57:01 2015 From: "Brian Bennion bennion1%x%llnl.gov" To: CCL Subject: CCL: Call for papers Message-Id: <-51087-150304163856-31132-9lh7xnkhmSCKflvDmjHJXQ]_[server.ccl.net> X-Original-From: "Brian Bennion" Date: Wed, 4 Mar 2015 16:38:55 -0500 Sent to CCL by: "Brian Bennion" [bennion1]~[llnl.gov] Directions toward Combating Chemical and Biological Agents through Computational Approaches Call for Papers The globalization of terrorism after the September 11 attacks has contributed to the reemergence of chemical and biological agents as real threats to the world security. The ability to cause a massive number of casualties coupled with the cheapness and technologically simple production makes these agents particularly attractive to terrorists groups around the world. This has called the attention of the worlds scientific community to the urgency in making improvements to prevention and detection, as well as the development of new and more effective treatments for the victims. The design of new antidotes against chemical warfare and biological agents using computational approaches is of utmost importance. It should be kept in mind that computational methods play an essential role in modern medicinal chemistry. Nowadays, computational methods and 3D visualization are not used simply to depict pretty pictures of molecules in biological systems; indeed, these powerful computational tools allow one to obtain insights at the molecular level for enzyme-substrate interactions and reaction mechanisms and to correlate chemical/physical properties of molecules to efficacy, thus contributing significantly to the discovery, design, and optimization of potential therapeutics to defeat chemical and biological weapons. This special issue attempts to explore the computational approaches in the development of new antidotes against chemical agents as well as new drugs against biological agents, presenting research results and perspectives of experts from all over the world. We hope that this special issue will provide an attractive venue for chemists, physicists, computer scientists, and biologists in promoting the diffusion of knowledge for rational computational approaches as applied to chemical and biological defense. Potential topics include, but are not limited to: Design and simulation of materials applied to chemical defense Chemoinformatics and computational chemistry, methodological basis and applications to antidotes discovery against chemical and biological agents: QSAR-2, 3, and 4D approaches, docking methods, and molecular dynamics simulations Quantum chemistry and molecular mechanics (QM/MM) and high-performance computing (HPC) Bioinformatics, methodological basis and applications to drug design, target, or biomarkers discovery of chemical and biological agents: complex networks, nonlinear methods, software and web servers, artificial intelligence (AI), machine learning (ML), and bioinspired algorithms like artificial neural networks (ANN), or genetic algorithms Virtual high throughput screening (vHTS) of antidotes against chemical and biological agents and fragment based drug discovery Authors can submit their manuscripts via the Manuscript Tracking System at http://mts.hindawi.com/submit/journals/bmri/computational.biology/ccba/. Manuscript Due Friday, 24 July 2015 First Round of Reviews Friday, 16 October 2015 Publication Date Friday, 11 December 2015