Decarboxylation of mandelylthiamin in aqueous solution is analyzed by means of quantum mechanics/molecular mechanics simulations including solvent effects. The free energy profile for the decarboxylation reaction was traced, assuming equilibrium solvation, while reaction trajectories allowed us to incorporate nonequilibrium effects due to the solvent degrees of freedom as well as to evaluate th...

gression enable us to investigate the relationship between a categorical outcome and a set of explanatory variables. The outcome or response can be either dichotomous (yes, no) or ordinal (low, medium, high). During dichotomous response, we are performing standard logistic regression and for ordinal response, model that uses standard logistic regression formula with feature selection using forw...

Cytoplasmic dynein exhibits a directional processive movement on microtubule filaments and is known to move in steps of varying length based on the number of ATP molecules bound to it and the load that it carries. It is experimentally observed that dynein takes occasional backward steps and the frequency of such backward steps increases as the load approaches the stall force. Using a stochastic...

The extraordinary properties of resonant fourwave mixing of backward and ordinary electromagnetic waves in doped negative-index materials are investigated. The feasibility of independent engineering of the negative refractive index and the nonlinear optical response as well as quantum control of the nonlinear propagation process in such composites is shown due to the coherent energy transfer fr...

Reversible computing is a concept reflecting physical reversibility. Until now several reversible systems have been investigated. In a series of papers Kenichi Morita defines the rotary element RE, that is a reversible logic element. By reversibility, he understands [2] that ’every computation process can be traced backward uniquely from the end to the start. In other words, they are backward d...

Let X be a forward diffusion and Y a backward diffusion, both defined on [-0, 1], X t and yt being respectively adapted to the past of a Wiener process W(.), and to its future increments. We construct a "two-sided" stochastic integral of the form. t q~(u, X,, Y") dW(u) 0 which generalizes the backward and forward It6 integrals simultaneously. Our construction is quite intuitive, and leads to a ...

Explaining away has mostly been considered in terms of inference of states in belief networks. We show how it can also arise in a Bayesian context in inference about the weights governing relationships such as those between stimuli and reinforcers in conditioning experiments such as backward blocking. We show how explaining away in weight space can be accounted for using an extension of a Kalma...

The requirements analysis of critical software components often involves a search for hazardous states and failure modes. This paper describes the integration of a forward search for consequences of reaching these forbidden modes with a backward search for contributing causes. Results are reported from two projects in which the integrated search method was used to analyze the requirements of cr...

In this Letter, we present theory and particle-in-cell simulations describing cyclotron radio emission from Earth's auroral region and similar phenomena in other astrophysical environments. In particular, we find that the radiation, generated by a down-going electron horseshoe distribution is due to a backward-wave cyclotron-maser emission process. The backward wave nature of the radiation cont...

This paper studies first a result of existence and uniqueness of the solution to a backward stochastic differential equation driven by an infinite dimensional martingale. Then, we apply this result to find a unique solution to a backward stochastic partial differential equation in infinite dimensions. The filtration considered is an arbitrary rightcontinuous filtration, not necessarily the natu...