A dielectric continuum theory for the solvation of a polar molecule in a polar, polarizable solvent is tested using computer simulations of formaldehyde in water. Many classes of experiments, for example those which measure solvent-shifted vertical transition energies or electron transfer rates, require an explicit consideration of the solvent electronic polarization. Due to the computational c...

s accepted to national meetings: 1. Yoshida K, Campbell PL, Amin MA, Koch AE, Fox DA, Ruth JH: Citrullination of ENA78/CXCL5 changes its receptor affinity from CXCR2 to CXCR1 and induces monocyte migration. Arthritis Rheum. 65 S10:327, 2013. 2. Edhayan G, Ha CM , Ohara RA, Isozaki T, Amin MA, Arbab AS, Tsou PS, Campbell PL, Schiopu E, Khanna D, Morgan R, Friday SC, Fox DA, Ruth JH: Inflammatory...

Many real-world systems (such as cellular telephones and transportation) are acyclic multi-state information networks (AMIN). These networks are composed of multi-state nodes, with different states determined by a set of nodes that receive a signal directly from these multi-state nodes, without satisfying the conservation law. Evaluating the AMIN reliability arises at the design and exploitatio...

The photodissociation and recombination of a dihalide ion embedded in a cluster illustrates the crucial role played by the solvent in chemical reactions that involve charged species. In these strongly interacting systems, the solvent does not merely interrupt and redirect motion on the potential energy surfaces of the isolated molecule, it profoundly modifies the surfaces themselves. As the dih...

classical trajectory (monte carlo) calculation is used to calculate collision rate constants of ion-quadrupolar molecule interactions for the h¯+c2h2 system. the method presented here takes into account the effect of the induced dipole-induced dipole potential on ion-quadrupolar molecule collision rate constants. it is also assumed that the colliding particles have a definite size. the thermal ...

A state-of-the-art three-dimensional Langevin approach is used to explore the influence of the potential-energy surface on the dynamical evolution of a system along its path to fission. Two macroscopic models have been used to parametrize the energy landscape: the Finite Range Liquid Drop Model (FRLDM) [1] and the Lublin-Strasbourg Drop (LSD) model [2]. The former is commonly used for the descr...

antioxidants are compounds which can prevent biological and chemical substances from oxidative damage by reactive oxygen species. flavonoids are the most important class of polyphenolic compounds that because of their antioxidant characters possess biological activities and pharmacological effects. chrysin-6-c-fucopyranoside and chrysin-3-malonyl-6-c-fucopyranoside are mono c-glycosyl derivativ...