S4: Macromolecular structure

Session 4: Macromolecular structure

Advanced macromolecular structure analysis: Towards the chemical annotation of macromolecular structures?
Session Chairs: Raul Cachau and Marc Nicklaus, National Institutes of Health

Wednesday, 11 February 2015
from 09:00 to 13:00

Speakers Title
Lance Westerhoff, QuantumBio Inc. The impact of advanced, quantum mechanics-based X-ray refinement on our understanding of protein:ligand structure and function
Ulf Ryde, Lund University Accurate stuctures from a combination of quantum-mechanical calculations and experimental data
Alberto Podjarny, IGBMC, Strasbourg Macromolecular X-ray crystallography at chemical resolution; The case of Aldose Reductase
Raul E. Cachau, Frederick National Laboratory for Cancer Research, Leidos Biomed, Frederick, USA HDDB2, a macromolecular structure database prototype for the annotation of macromolecular structures from QM calculations, neutron scattering and X-ray crystallography studies at sub-atomic resolution
Session 4 Summary

Macromolecular analysis at chemical resolution (ultra-high resolution) is changing the way we view, understand and annotate macromolecules. Bond orders and reactivity indices, typical parameters used in every day QSAR analysis of small molecules are now available from QM refinement of macromolecular structures.

Yet, the observed values in macromolecules may not be entirely similar to the ones used for small molecule QSAR due to methodological differences in the structure refinement protocol as well as in the inherent properties of these molecules (flexibility, polymorphism etc.). In this session we will explore recent advances in macromolecular refinement techniques that merge experimental data and QM methodologies to open a discussion about the chemical annotation of macromolecules and the challenges ahead.

The same approaches are also expected to improve structures and energetics of small-molecule ligands complexed with the macromolecules, given the much more varied chemistry of the more than 10,000 different ligands that have been co-crystallized with bio-macromolecules so far.

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