The purpose of this study is to investigate the interaction of Etofylline as an established drug for asthma remedy, with the major transport protein in human blood circulation, the human serum albumin (HSA). In this respect, the fluorescence and circular dichroism (CD) spectroscopy techniques, along with the molecular docking and molecular dynamics simulation methods were employed. Analysis of ...

We report a molecular dynamics investigation of the glass transition temperature in selenium at pressures ranging from 0 to 6 GPa as a function of the quench rate, Qr . For moderate pressures the specific volume of the glass depends strongly on the quench rate, whereas the specific enthalpy varies only little. We find for both volume and energy a linear dependence on the quench-rate-dependent g...

Accurate simulation and control of nanoparticle aggregation in chemical reactors requires that population balance equations be solved by using realistic expressions for aggregation and breakage rate kernels. Obtaining such expressions requires that atomistic simulation approaches that can account for microscopic details of particle collisions be used. In principle, molecular dynamics simulation...

We study fragmentation of small atomistic clusters via molecular dynamics. We calculate the time scales related to fragment formation and emission. We also show that some degree of thermalization is achieved during the expansion process, which allows the determination of a local temperature. In this way we can calculate the break-up temperature as a function of excitation energy, i.e. the fragm...

1 Department of Biosciences of Bionformatics, Kyushu Institute of Technology, Iizuka, Fukuoka, 820-8502, Japan 2 Department of Chemistry & Biochemistry, Kyushu University, Fukuoka, 812-8581, Japan 3 Neutron Research Center and Center for Promotion of Computational Science and Engineering, Japan Atomic Energy Research Institute, Kyoto, 619-0215, Japan 4 Graduate School of Information Science, Na...

laser ablation of ultrathin metal films: Time-resolved measurements and molecular dynamics simulations C. M. Rouleau, C.-Y. Shih, C. Wu, L. V. Zhigilei, A. A. Puretzky, and D. B. Geohegan Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA Department of Materials Science and Engineering, University of Virginia, Charlottesville, Virginia 22904,...

Molecular Dynamics Simulation in Nanoscale Heat Transfer: A review D. Poulikakos, S. Arcidiacono Laboratory of Thermodynamics in Emerging Technologies, Institute of Energy Technology, Department of Mechanical and Process Engineering, Swiss Federal Institute of Technology, ETH Center, CH-8092, Zurich Switzerland, [email protected], www.ltnt.ethz.ch and Shigeo Maruyama Department of Mechan...

We have examined the atomic dynamics of the brittle fracture process in amorphous silica using molecular dynamics. Under strain, extensive atomic restructuring occur in the vicinity of voids leading to the formation of 2membered (2-M) silica rings that are much different than the open network structure of the bulk. The sequence of events that lead to the formation of the 2-M rings was character...