The paper presents the algorithm of a code written for computing cross section charge transfer process involving neutral molecule and monatomic ion. entrance exit potential energy surfaces, driving collision dynamics, are computed employing Improved Lennard-Jones function that accounts role non-electrostatic forces, due to size repulsion plus dispersion induction attraction. In addition, electr...

We investigate transport dynamics of a single low-energy ionic impurity in Bose-Einstein condensate. The is implanted into the condensate starting from Rydberg excitation, which ionized by sequence fast electric field pulses aiming to minimize ion's initial kinetic energy. Using small bias field, we study subsequent collisional subject an external force. ion-atom collision rate, stemming dense ...

The kinetics of biomolecular systems can be quantified by calculating the stochastic rate constants that govern the biomolecular state vs time trajectories (i.e., state trajectories) of individual biomolecules. To do so, the experimental signal vs time trajectories (i.e., signal trajectories) obtained from observing individual biomolecules are often idealized to generate state trajectories by m...

In this work we have developed a PC-based simulation to study ion injection, cooling and extraction processes for multiple ions in an trap/reflectron time-of-flight (IT/reTOF) system. This simulation is based upon SIMION 6.0 with user written programs in which a 3D collision model is used to describe ion--buffer gas molecule interactions. The results of various simulations describing the relati...

Phosphotriesterase (PTE) from Pseudomonas diminuta is a zinc metalloenzyme that hydrolyzes a variety of organophosphorus compounds. The kinetic parameters of Zn/Zn PTE, Cd/Cd PTE, and a mixed-metal Zn/Cd hybrid PTE were obtained with a variety of substrates to determine the role of each metal ion in binding and catalysis. pH-rate profiles for the hydrolysis of diethyl p-nitrophenyl phosphate (I...

Using molecular simulations, we analyze the microscopic processes driving the Nuclear Magnetic Resonance (NMR) relaxation of quadrupolar cations in water. The fluctuations of the Electric Field Gradient (EFG) experienced by alkaline and magnesium cations, which determine the NMR relaxation time, are mainly due to the dynamics of water molecules in their solvation shell. The dynamics of the ion ...

The overall rate constants of the reactions of NO with hydroxy- and chloroalkylperoxy radicals, derived from the OH- and Cl-initiated oxidation of methacrolein and methyl vinyl ketone, respectively, were directly determined for the first time using the turbulent-flow technique and pseudo-first-order kinetics conditions with high-pressure chemical ionization mass spectrometry for the direct dete...

Docking kinetics and equilibrium of fluorescently labeled RNA molecules are studied with single-molecule FRET methods. Time-resolved FRET is used to monitor docking/undocking transitions for RNAs containing a single GAAA tetraloop-receptor tertiary interaction connected by a flexible single-stranded linker. The rate constants for docking and undocking are measured as a function of Mg2+, reveali...

graft copolymers of acrylamide on carboxymethyl cellulose (d.s 0.4-0.5) were prepared by the use of ceric ion, ceric ion/reductant molecule initiator systems in aqueous medium. the graft copolymers were characterized by ir spectroscopy. the extent of graft copolymerisation was measured in terms of grafted chains as a function of both ceric ion and ceric ion/reductant molecule concentrations. it...

Cross sections and rate constants for total elastic, diffusion and transfer of metastability for collisions between He(11S)–He(23S) and He(11S)–He(23P) atoms over a wide range of energies and temperatures are presented. The rate constant for spin metastability excitation in He(11S)–He(23P) collision is several orders of magnitude larger than that for He(11S)–He(23S) collision at cold temperatur...