Protein folding occurs on a time scale ranging from milliseconds to minutes for a majority of proteins. Computer simulation of protein folding, from a random configuration to the native structure, is nontrivial owing to the large disparity between the simulation and folding time scales. As an effort to overcome this limitation, simple models with idealized protein subdomains, e.g., the diffusio...

The modeling of the shape of H(2)O lines perturbed by N(2) (and air) using the Keilson-Storer (KS) kernel for collision-induced velocity changes is revisited with classical molecular dynamics simulations (CMDS). The latter have been performed for a large number of molecules starting from intermolecular-potential surfaces. Contrary to the assumption made in a previous study [H. Tran, D. Bermejo,...

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 ...

this paper focuses on the optimization of initiating dimensions of groove bearing in association with de- sired design of vehicle’s front structure which is made up of low carbon steels in the case of frontal collision. axial bearing analysis is done numerically using nonlinear finite element code ls-dyna. in this analysis, changes of two main parameters including measure of energy absorption o...

We report on ultracold atomic collision experiments utilizing frequency-chirped laser light. A rapid chirp below the atomic resonance results in adiabatic excitation to an attractive molecular potential over a wide range of internuclear separation. This leads to a transient inelastic collision rate which is large compared to that obtained with fixed-frequency excitation. The combination of high...

We present an ab initio study of gaseous SO(2) and O(3)(–)(H(2)O)(n) collisions. Opposed to the usual approach to determine reaction rates via structural optimizations and transition state theory, we successfully approach this problem using ab initio molecular dynamics. We demonstrate the advantages of this approach, being the automatic and unbiased inclusion of dynamic and steric effects as we...

Systems with long range interactions present generically the formation of quasistationary long-lived nonequilibrium states. These states relax to Boltzmann equilibrium following a dynamics which is not well understood. In this paper we study this process in two-dimensional inhomogeneous self-gravitating systems. Using the Chandrasekhar-or local-approximation we write a simple approximate kineti...

We study particle production in ultrarelativistic nuclear collisions at CERN SPS and LHC energies and the conditions of chemical freeze-out. We determine the effect of the inelastic reactions between hadrons occurring after hadronization and before chemical freeze-out employing the ultrarelativistic quantum molecular dynamics hybrid model. The differences between the initial and the final hadro...

In order to treat low-energy heavy-ion reactions, we make an extension of quantum molecular dynamics method. A phenomenological Pauli potential is introduced into effective interactions to approximate the nature of the Fermion many-body system. We treat the widths of nucleon wave-packets as timedependent dynamical variables. With these modifications, our model can well describe the ground-state...

We report a case of an esophageal collision tumor composed of adenocarcinoma and oat cell carcinoma. Both tumors appeared to arise from dysplastic Barrett's mucosae in a 75-year-old man. Immunohistochemical stains and electron microscopy demonstrated a separate identity for each of the tumors in collision. Molecular analysis of microsatellite regions was performed in different microdissected ar...