|
General information
Venue
Programme
Lecturers
Application
List of participants
Expenses
Accommodation
Photo album
Contact
| |
The workshop will take place over two days. Its aim is to exemplify more
advanced use of ConQuest, Vista and Mercury and to encourage use of two
pre-computed libraries provided with the CSD System: Mogul (a library of
molecular geometry) and IsoStar (a library of intermolecular interactions), as
well as to get students acquainted with the WebCSD interface. The
layout of the workshop is as follows:
Wednesday,
March, 3rd, 2010:
| 9.00 - 9.15 |
Introduction |
Aleksandar Višnjevac |
| 9.15 - 9.30 |
CCDC Overview |
Gary Battle |
| 9.30 - 10.15 |
WebCSD |
Gary Battle & Tracy Allgood |
| 10.15 - 10.45 |
Coffee break |
 |
| 10.45 - 11.15 |
ConQuest - Overview |
Gary Battle & Tracy Allgood |
| 11.20 - 12.00 |
Vista and Mercury - Overview |
Gary Battle & Tracy Allgood |
| 12.00 - 13.15 |
Hands-on session |
All lecturers & students |
| 13.15 - 14.15 |
Lunch |
 |
| 14.15 - 15.45 |
Hansd-on session |
All lecturers & students |
| 15.45 - 16.15 |
Coffee break |
|
| 16.15 - 17.30 |
Hands-on session |
All lecturers & students |
Thursday, March, 4th,
2010:
| 9.00 - 9.30 |
Feedback session |
Aleksandar Višnjevac |
| 9.30 - 10.15 |
Mogul - Overview |
Gary Battle |
| 10.15 - 10.45 |
Coffee break |
|
| 10.45 - 12.00 |
Isostar - Overview |
Tracy Allgood |
| 12.00 - 13.15 |
Hands-on session |
All lecturers & students |
| 13.15 - 14.15 |
Lunch |
|
| 14.15 - 15.45 |
Hands-on session |
All lecturers & students |
| 15.45 - 16.15 |
Coffee break |
|
| 16.15 - 17.30 |
Hands-on session |
All lecturers & students |
| 17.30 - 18.00 |
Closing remarks & discussion |
moderator: Aleksandar Višnjevac |
Examples of skills and knowledge we hope the students will acquire:
-
Familiarity with ConQuest’s geometric search functionality (e.g. to monitor
a bond, angle or torsion of interest to establish a preferred distance,
angle or conformation; to set up a non-bonded interaction search to look at
preferred interaction distances/orientations).
-
Use of ConQuest’s ability to combine queries so that complex searches that
satisfy a number of criteria can be built up.
-
Familiarity with Vista to interpret search results from a geometric search
in ConQuest (e.g. plotting histograms/scattergrams of geometric parameters,
enabling easy interpretation of search results).
-
Use of Mercury to explore crystal structures in more detail e.g. to
establish which interactions (H-bond and/or short range) are key in making
up the extended crystal structure.
-
Use of Mogul to inspect intramolecular geometries, e.g. to establish if a
bond, angle or torsion in a query molecule is suspect or not.
-
Use of IsoStar to establish preferred short range interaction geometries
e.g. which is the strongest acceptor: an eter C-O-C moiety, or the ester
C=O
The page was updated on
03.02.2010
|
