X-ray crystallography is currently the most common way protein structures are elucidated. One of the most time-consuming steps in the crystallographic process is interpretation of the electron density map, a task that involves finding patterns in a three-dimensional picture of a protein. This paper describes DEFT (DEFormable Template), an algorithm using pictorial structures to build a flexible...

The enormous pressure that the pharmaceutical and biotech companies are facing, has created the need to apply all available techniques to decrease attrition rates, costs and the time to market. Currently, one of the most widely applied techniques in drug discovery is computational chemistry and molecular modelling. This branch of science is centred on applying the fundamental laws of physics an...

....................................................................................................................................1 1. Computational studies of protein folding and aggregation ..........................................3 1.1 Overview ....................................................................................................................3 1.2 Protein structure..........

The 8th German Conference on Chemoinformatics (GCC2012) was held from the 11 to the 13 of November 2012 in Goslar, Germany and addressed a broad range of current research topics in the realm of computers and chemistry. The CIC division of the Gernan Chemical Society (GDCh) [1] invited the chemoinformatics and molecular modelling community to the GCC2012 to discuss trends and recent developments...

The 8th German Conference on Chemoinformatics (GCC2012) was held from the 11 to the 13 of November 2012 in Goslar, Germany and addressed a broad range of current research topics in the realm of computers and chemistry. The CIC division of the Gernan Chemical Society (GDCh) [1] invited the chemoinformatics and molecular modelling community to the GCC2012 to discuss trends and recent developments...

A generation problem is the problem of generating an element of a (usually exponentially large) set under a given distribution. We develop a method for the design of generation algorithms which is based on thègo with the winners' algorithm of Aldous and Vazirani AV94]. We apply the scheme to two concrete problems from computational chemistry: the generation of models of amorphous solids and of ...

An important issue in multimedia information systems is the lack of an integrated model for complete representation of the multimedia objects and applications. In this paper we present an object oriented data base model that aims at representation of multimedia objects and applications. The application representation is based on composition (spatial and temporal) modelling and scenario modellin...