Molecular features of APP and Ab peptides
p2057 points 159, days 31
Followups for the 2000-2004 projects with different peptide length, environment and force fields. Furthermore the new implicit model gets tested (project 2054).
These are simulations with four Abeta chains, where the water is
treated by different continuum approaches. Therefore these projects are
very similar to the P722-724 systems. These project are designed to
evaluate the implicit solvent models for the early steps of the
aggregation process of the Abeta peptide. This is especially meant to
be compared to the explicit results from the earlier projects.
Points and deadlines:
p2000 points 154, days 44; p2001 not released; p2002 points 180, days 51; p2003 points 162, days 46; p2004 not released
The aggregation of the Beta Amyloid peptide (Abeta, also known as Alzheimer's peptide) is thought to be responsible for nerve cell death in Alzheimer's Disease. Understanding what causes these peptides to aggregate could help scientists direct their search for possible drugs that can cure or at least relieve the symptoms of Alzheimers.
These are tetramer simulations (picture above), simulating four Abeta chains in explicit water, studying how they come together and what the tetramer looks like. These are amongst the most demanding WUs so far because of the large system size. There have been some technical problems with the WU but with the help of the feedback from folders on beta, we have narrowed down the possible causes and hopefully P724 will not have any problems.