By a News Reporter-Staff News Editor at Life Science Weekly -- Current study results on Molecular Mechanics have been published. According to news reporting from Metz, France, by NewsRx journalists, research stated, "Charge sensitivity analysis (CSA) in force-field atoms resolution was applied to describe the mutual polarization of reactants as well as charge-transfer (CT) effects. An inclusion complex of beta-cyclodextrin with salicylic acid was used as a model system."
The news correspondents obtained a quote from the research from the University of Lorraine, "Three CSA models were taken into account and verified on a Born-Oppenheimer molecular dynamics (BOMD) trajectory. The models differed in terms of the equilibrium conditions imposed on the system. It was demonstrated that mutual polarization is an important source of stabilization, in contrast to the results obtained from static charge calculations. The energy lowering induced by CT was small and comparable to the CT stabilization that occurs in hydrogen-bonded systems. All models correctly described the main topological features of the BOMD energy surface. CSA in force-field atoms resolution qualitatively reproduced the charge reorganization accompanying hydrogen-bond formation."
According to the news reporters, the research concluded: "It was shown that CSA parameters are very sensitive to the bond formation process, which suggests that they could be applied in reactive force fields as detectors of newly formed chemical bonds."
For more information on this research see: Charge sensitivity approach to mutual polarization of reactants: molecular mechanics perspective. Journal of Molecular Modeling, 2013;19(10):4163-4172. Journal of Molecular Modeling can be contacted at: Springer, 233 Spring St, New York, NY 10013, USA. (Springer - www.springer.com; Journal of Molecular Modeling - www.springerlink.com/content/1610-2940/)
Our news journalists report that additional information may be obtained by contacting A. Stachowicz, Univ Lorraine, EA 4164, Lab Chim & Phys Approche Multiechelle Milieux Com, F-57070 Metz, France. Additional authors for this research include M. Rogalski and J. Korchowiec (see also Molecular Mechanics).
Keywords for this news article include: Metz, France, Europe, Nanotechnology, Molecular Mechanics, Emerging Technologies
Our reports deliver fact-based news of research and discoveries from around the world. Copyright 2013, NewsRx LLC