Applications and prospects in multiresolution analyses of molecular structures and properties

Description

Methods to reduce the level of details are essential to allow fast calculations and/or to provide new insights into molecular systems. Various techniques and application domains related to the leveling of molecular structures and molecular properties through low-resolution, smoothing, denoising, or coarse-graining approaches, are involved. Among possible application fields, representations of 3D molecular fields in terms of topological graphs are helpful for alignments of drug molecules and their similarity evaluation, specific topological features can be used as potent descriptors of molecular interactions, and Elastic Network models opens the way to a new understanding of structural and dynamics properties of biological systems at different spatial and time scales. An emphasis is also given on the use of smoothed charge density distribution functions and their extrema to generate reduced point charge models of proteins with applications to Molecular dynamics simulations and conformational sampling of protein complexes. Current and prospective targets are Ubiquitin, the opioid receptor, and the CD2/CD58 system involved in inflammatory and autoimmune diseases.
All our theoretical developments and calculations are carried out on the Plateforme Technologique de Calcul Intensif (PTCI), a member of the ‘Consortium des Équipements de Calcul Intensif' (CÉCI).

Period	31 Jan 2017
Event type	Seminar
Location	Houffalize, Belgium
Degree of Recognition	Local