Bayesian alignment of continuous molecular shapes using random fields

Statistical methodology is proposed for comparing molecular shapes. In order to account for the continuous nature of molecules, classical shape analysis methods are combined with techniques used for predicting random fields in spatial statistics. Applying a modification of Procrustes analysis, Bayesian inference is carried out using Markov chain Monte Carlo methods for the pairwise alignment of the resulting molecular fields. Superimposing entire fields rather than the configuration matrices of nuclear positions thereby solves the problem that there is usually no clear one--to--one correspondence between the atoms of the two molecules under consideration. Using a similar concept, we also propose an adaptation of the generalised Procrustes analysis algorithm for the simultaneous alignment of multiple molecular fields. The methodology is applied to a dataset of 31 steroid molecules.

Neural fields with sigmoidal firing rates: approximate solutions

Many tissue level models of neural networks are written in the language of nonlinear integro-differential equations. Analytical solutions have only been obtained for the special case that the nonlinearity is a Heaviside function. Thus the pursuit of even approximate solutions to such models is of interest to the broad mathematical neuroscience community. Here we develop one such scheme, for stationary and travelling wave solutions, that can deal with a certain class of smoothed Heaviside functions. The distribution that smoothes the Heaviside is viewed as a fundamental object, and all expressions describing the scheme are constructed in terms of integrals over this distribution. The comparison of our scheme and results from direct numerical simulations is used to highlight the very good levels of approximation that can be achieved by iterating the process only a small number of times.