This paper is designed to examine the binding behavior of Coumarin with bovine -casein (βCN) through fluorescence spectroscopy and molecular modeling techniques. The data analysis on fluorescence titration experiments at various temperatures represents the enthalpy driven nature for the formation of Coumarin–βCN complex and the prevailed role of hydrogen bonds and van der Waals interactions in...

surfactant molecules are used as interesting tools to study the structure, function and stability of proteins. protonation states of amino acids may be changed in the presence of surfactants. in this work, using experimental observations and molecular dynamic simulation, the effects of sodium dodecyl sulfate on the acid dissociation constants of tryptophan was examined. the acid–base equilibriu...

The determination of gyration radius is a strong research for configuration of a Macromolecule. Italso reflects molecular compactness shape. In this work, to characterize the behavior of theprotein, we observe quantities such as the radius of gyration and the average energy. We studiedthe changes of these factors as a function of temperature for Acetylcholine receptor protein in gasphase with n...

Lubrication is a phenomenon of immense practical importance and fundamental scientific interest, and the automobile engines of the future are envisioned by the Partnership for a New Generation Vehicle will require the development of improved lubricants that perform well at higher operating temperatures and higher engine speeds. The rheological properties of liquid alkanes of intermediate molecu...

This chapter presents an introduction to the rapidly expanding field of molecular simulation methodologies for calculations of fluid-phase coexistence, with particular emphasis on high pressure and supercritical systems. The first part of the chapter deals with methodological issues. The focus is on Monte-Carlo techniques for the determination of free energies and phase equilibria. Particle ins...

We have developed atomic-scale material models capable of melting, crystallization and amorphization. These models feature molecular dynamics governed by Langevin equations of motion in which particle interact through attractive covalent forces and short-range repulsion forces. Also, we present an interactive virtual visualization tool for the simulation of atomic scale material behavior. An ap...

Molecular dynamics (MD) simulation is an established method for studying the conformational changes that are important for protein function. Recent advances in hardware and software have allowed MD simulations over the same timescales as experiment, improving the agreement between theory and experiment to a large extent. However, running such simulations are costly, in terms of resources, stora...

Effects of dislocation emission from a mode I crack and of pinning distances on the behavior of the crack and on fracture toughness in aluminum were studied by using the Molecular Statics Technique with atomic interactions described in terms of the Embedded Atom Method. It was found that aluminum is a ductile material in which the cracks generate dislocations, blunting the cracks. The blunting ...

The final report for a Laboratory Directed Research and Development project entitled, Molecular Simulation of Reacting Systems is presented. It describes efforts to incorporate chemical reaction events into the LAMMPS massively parallel molecular dynamics code. This was accomplished using a scheme in which several classes of reactions are allowed to occur in a probabilistic fashion at specified...

R. P. S. Abhijith Kumar, Sagarika Dev, Brijesh Kumar Mishra and N. Sathyamurthy* Indian Institute of Science Education and Research Mohali, Sector 81, SAS Nagar, Manauli 140 306, India Department of Chemistry, Umeå University, Umeå 90187, Sweden Department of Chemistry, Indian Institute of Technology Kanpur, Kanpur 208 016, India Present address: MCM DAV College for Women, Sector-36, Chandigarh...