We propose a coarse-grained potential model to predict the concentration and potential profiles of confined water. In this model, we represent one water molecule with one coarse-grained bead, such that the interactions between the coarse-grained beads are given by isotropic two-body potentials. Due to the inherent inhomogeneity of the confined water microstructure, we find that a single spatial...

In discussions of coarse coding, previous results have suggested that the larger the overlap between receptive elds is made, the sharper the achievable hyperacuity becomes. This note moderates this view by giving for an array of noisy analog receptors the scaling laws for the best achievable hyperacuity as a function of increasing receptive eld size.

The dynamic behavior of molecules can often be described by Markov processes. From computational molecular simulations one can derive transition rates or transition probabilities between subsets of the discretized conformational space. On the basis of this dynamic information, the spatial subsets are combined into a small number of so-called metastable molecular conformations. This is done by c...

Studies on health effects of airborne particulate matter (PM) have traditionally focused on particles <10 microm in diameter (PM10) or particles <2.5 microm in diameter (PM2.5). The coarse fraction of PM10, particles >2.5 microm, has only been studied recently. These particles have different sources and composition compared with PM2.5. This paper is based on a systematic review of studies that ...

Coarse graining is defined in terms of a commutative diagram. Necessary and sufficient conditions are given in the continuously differentiable case. The theory is applied to linear coarse grainings arising from partitioning the population space of a simple Genetic Algorithm (GA). Cases considered include proportional selection, binary tournament selection, and mutation. A nonlinear coarse grain...

A general mean field theory is presented for the construction of equilibrium coarse-grained models. Inverse methods that reconstruct microscopic models from low resolution experimental data can be derived as particular implementations of this theory. The theory also applies to the opposite problem of reduction, where relevant information is extracted from available equilibrium ensemble data. Ad...

Coarse graining is defined in terms of a commutative diagram. Necessary and sufficient conditions are given in the continuously differentiable case. The theory is applied to linear coarse grainings arising from partitioning the population space of a simple Genetic Algorithm (GA). Cases considered include proportional selection, binary tournament selection, ranking selection, and mutation. A non...

A coarse-grained model has been developed for simulating the self-assembly of nonyl-tethered polyhedral oligomeric silsesquioxane (POSS) nanoparticles in solution. A mapping scheme for groups of atoms in the atomistic molecule onto beads in the coarse-grained model was established. The coarse-grained force field consists of solvent-mediated effective interaction potentials that were derived via...

Coarse-graining is a systematic way of reducing the number of degrees of freedom representing a system of interest. Several coarse-graining techniques have so far been developed, such as iterative Boltzmann inversion, force-matching, and inverse Monte Carlo. However, there is no unified framework that implements these methods and that allows their direct comparison. We present a versatile objec...

The heart begins to beat before the brain is formed. Whether conventional hierarchical central commands sent by the brain to the heart alone explain all the interplay between these two organs should be reconsidered. Here, we demonstrate correlations between the signal complexity of brain and cardiac activity. Eighty-seven geriatric outpatients with healthy hearts and varied cognitive abilities ...