jimwah
09-13-2006, 03:20 AM
Quantum Monte Carlo, is a project based at The University of Münster, Germany.
The ability to accurately predict molecular structure and reactivity is of importance to the whole of chemistry and life sciences. Quantum Chemistry is a vital field of theoretical research into these phenomena. A very promising new Quantum Chemistry method is Quantum Monte Carlo (QMC). Our project Quantum Monte Carlo At Home (QMC@HOME) is dedicated to the further development of QMC for general use in Quantum Chemistry, to predict the structure and reactivity of molecules important to chemistry and life sciences.
I have quoted a post from the head honcho, Stefan Grimme (akgrimme) on the QMC forum (original thread here (http://qah.uni-muenster.de/forum_thread.php?id=105)), on the subject of how Quantum Chemistry can be applied to current & future scientific processes...
Chemistry;
- calculations on model system for catalysts provide inside into catalysis
and help to design better catalysts; very important for the chemical industry,
therefore very important for our everyday life.
(A model system is a system where one leaves out all parts of minor importance
and takes into account only the very important regions of a molecular system.)
Biology;
- calculations on model systems for active sites of proteins
provide insight into biological processes;
one should keep in mind, that the theoretical background of e.g.
nowadays folding simulations are models often based on so called force fields
which are empirically fitted to specific classes of molecules
and therefore will not give good results for completely different systems;
quantum chemistry can help to greatly improve models like these.
Medicine;
- modelling of pharmaceuticals and there reactivity (e.g. host/guest systems)
provides insight on how these compunds operate and can give at least
good starting points for further research.
Material science;
- the molecular dimension becomes more and more important for compound development (e.g. nanoscience),
therefore modelling of such systems will become more and more important in the future.
After all I think, if you want to further develop fundamental theoretical models for biology and medicine you have to go from physics to chemistry to biology and further to medicine and here one very important point to start with is the application of physics to chemistry (this is Quantum Chemistry!), as in many parts (of course not all!) biology is based on chemistry and medicine on biology.
Optimised BIONC clients are no longer deemed acceptable & may be penalised; the introduction of 'fixed credit' WU's may negate any positive effect the optimisations had soon anyway.
Also, there was an issue with work units worth more than 1000 points not being credited. As far as I am aware this problem has been addressed, the WU credited, and I personally haven't seen a WU worth more than ~500 points in over a month.
Update - 21/09/06: Some larger work units are currently being distributed, and I can report that 3 WU over 1000 points have been credited without issue on my account in the last week.
Update - 08/01/07: Information regarding Optimised clients changed.
Useful Links:
QMC Homepage : http://qah.uni-muenster.de/
XS Team Page : http://qah.uni-muenster.de/team_display.php?teamid=467
Free-DC QMC stats : http://stats.free-dc.org/new/projpage.php?proj=qmc
More info & links here : http://qah.uni-muenster.de/scientific.php
Current Work Units : http://qah.uni-muenster.de/projectinfos2.php
The ability to accurately predict molecular structure and reactivity is of importance to the whole of chemistry and life sciences. Quantum Chemistry is a vital field of theoretical research into these phenomena. A very promising new Quantum Chemistry method is Quantum Monte Carlo (QMC). Our project Quantum Monte Carlo At Home (QMC@HOME) is dedicated to the further development of QMC for general use in Quantum Chemistry, to predict the structure and reactivity of molecules important to chemistry and life sciences.
I have quoted a post from the head honcho, Stefan Grimme (akgrimme) on the QMC forum (original thread here (http://qah.uni-muenster.de/forum_thread.php?id=105)), on the subject of how Quantum Chemistry can be applied to current & future scientific processes...
Chemistry;
- calculations on model system for catalysts provide inside into catalysis
and help to design better catalysts; very important for the chemical industry,
therefore very important for our everyday life.
(A model system is a system where one leaves out all parts of minor importance
and takes into account only the very important regions of a molecular system.)
Biology;
- calculations on model systems for active sites of proteins
provide insight into biological processes;
one should keep in mind, that the theoretical background of e.g.
nowadays folding simulations are models often based on so called force fields
which are empirically fitted to specific classes of molecules
and therefore will not give good results for completely different systems;
quantum chemistry can help to greatly improve models like these.
Medicine;
- modelling of pharmaceuticals and there reactivity (e.g. host/guest systems)
provides insight on how these compunds operate and can give at least
good starting points for further research.
Material science;
- the molecular dimension becomes more and more important for compound development (e.g. nanoscience),
therefore modelling of such systems will become more and more important in the future.
After all I think, if you want to further develop fundamental theoretical models for biology and medicine you have to go from physics to chemistry to biology and further to medicine and here one very important point to start with is the application of physics to chemistry (this is Quantum Chemistry!), as in many parts (of course not all!) biology is based on chemistry and medicine on biology.
Optimised BIONC clients are no longer deemed acceptable & may be penalised; the introduction of 'fixed credit' WU's may negate any positive effect the optimisations had soon anyway.
Also, there was an issue with work units worth more than 1000 points not being credited. As far as I am aware this problem has been addressed, the WU credited, and I personally haven't seen a WU worth more than ~500 points in over a month.
Update - 21/09/06: Some larger work units are currently being distributed, and I can report that 3 WU over 1000 points have been credited without issue on my account in the last week.
Update - 08/01/07: Information regarding Optimised clients changed.
Useful Links:
QMC Homepage : http://qah.uni-muenster.de/
XS Team Page : http://qah.uni-muenster.de/team_display.php?teamid=467
Free-DC QMC stats : http://stats.free-dc.org/new/projpage.php?proj=qmc
More info & links here : http://qah.uni-muenster.de/scientific.php
Current Work Units : http://qah.uni-muenster.de/projectinfos2.php