CCP4 STUDY WEEKEND 2016 - "Protein-Ligand Complexes: Understanding Biological Chemistry"

Note that the programme will be updated as talks are confirmed and abstracts are received so please check back regularly for latest information.

  In addition abstracts/presentations will be made available through the registration pages before and after the meeting.

Books of Abstracts will be issued at the conference. .

NOTE: All talks for the CCP4 Study Weekend will take place in the Conference Theatre

Friday 8 January 2016

13:00 - 17:00   Registration open in the foyer of the Orchard hotel (next to East Midlands Conference Centre)
15:00 - 19:00   Diamond MX User Group Meeting in the B63 in the Law & Sciences Building (see "User Meeting")

Saturday 9 January 2016

08:30   Registration opens in the foyer of the Conference Centre

10:00  Tea and Coffee Available


(This will be updated and refined in the run up to the Conference when titles are confirmed  - you can also see full details of the programme at along with abstracts and papers as they become available from the Speakers. )
09:00 - 10:30 What's New in CCP4? (See What's new in CCP4?) Ville Uski
10:30 - 11:00 Coffee / Tea
11:00 - 11:10  Welcome Judit Debreczeni (Astra Zeneca) & Paul Emsley (MRC Laboratory of Molecular Biology)
Session 1 - Key note 1 (Chair: Phil Evans)
11:10 - 11:55  Introduction to protein-ligand complexes - the Twilight experience Bernhard Rupp(q.e.d. Life Science Discoveries, Inc., USA)
Session 2 - Sample preparation (Chair: Judit Debreczeni)
11:55 - 12:20 Classical ligand complex sample preparation techniques Ilka Mueller (BioFocus)  
12:20 - 12:45 Emerging techniques for ligand complex crystal preparation and data collection Patrick Collins (Diamond Light Source)  
12:45 - 14:15 Lunch (including Lunchtime Bytes sessions)    
Session 1 (continued) - Key note 2 (Chair: Phil Evans)
14:15 - 15:00  Small-molecule ligand/drug representation and validation in the Protein Data Bank  Stephen Burley(Rutgers University, USA)  
Session 3 - Refinement and Restrains (Chair: Paul Emsley)
15:00 - 15:25 Restraints in macromolecular crystallographic refinement Roberto Steiner (Kings' College London)  
15:25 - 15:50 Dictionary Generation Software Through The Ages: A User's Perspective Julie Tucker (Newcastle University)  
15:50 - 16:30 AceDRG - a tool for generating small molecule descriptions Garib Murshudov (MRC Laboratory of Molecular Biology)  
16:30 - 17:00 Tea/coffee    
Session 4 - Ligand Fitting (Chair: Keith Wilson)
17:00 - 17:25 Ligand Fitting in CCP4 Rob Nicholls (MRC Laboratory of Molecular Biology)  
17:25 - 17:50 Automated ligand identification and building with ARP/wARP Joana Pereira (EMBL)  
17:50 - 18:15 PANDDAs: Multi-Dataset Methods for Ligand Identification in X-Ray Crystallography Nicholas Pearce (Structural Genomics Consortium)  
18:15 - 18:40 What's in my blob? Paul Adams (Lawrence Berkeley National Laboratory, USA)  
19:00 - 24:00 Dinner    

Sunday 10 January 2016

Session 5 - Validation (Chair: Herman Schreuder)
09:00 - 09:30 Ligand Visualisation, Validation and Scoring Paul Emsley (MRC Laboratory of Molecular Biology)  
09:30 - 10:00 Automated detection, building and validation of carbohydrates - Privateer Jon Agirre (University of York)  
10:00 - 10:30 Validation of metal and other single atom binding sites in macromolecular structures Heping Zheng (University of Virginia, USA)  
10:30 - 11:00 Using 801,296 small molecule crystal structures to aid in protein structure refinement and analysis Jason Cole (Cambridge Crystallographic Data Centre)  
11:00 - 11:30 Coffee/Tea    
Session 6 - Tracking Hydrogen Atoms (Chair: Dave Brown)
11:30 - 12:00 Getting the Chemistry Right: protonation, tautomers and the importance of hydrogens in biological chemistry Ben Bax (GlaxoSmithKline)  
12:00 - 12:30 Placing those ghostly hydrogens: computational methods for assessing tautomer states in structural biology Greg Warren (OpenEye Scientific Software Inc., USA)  
12:30 - 13:00 Assessing ligand strain energy in BUSTER protein-complex structure refinement Oliver Smart (EMBL-EBI)  
13:00 - 14:30 Lunch (including Lunchtime Bytes sessions)    
Session 7 - Application of protein-ligand complexes (Chair: Elspeth Garman)
14:30 - 15:00 Using 801,296 small molecule crystal structures to complement 113,971 biological macromolecular structures Colin Groom (Cambridge Crystallographic Data Centre)  
15:00 - 15:30 Neutron diffraction and in situ spectroscopy Peter Moody (University of Leicester)  
15:30 - 16:00 WONKA and OOMMPPAA - analysis of protein-ligand interaction data to direct structure based drug design Charlotte Deane (University of Oxford)  
16:00 - 16:30 From high volume data to knowledge: tools to tame the torrent of structures in a drug discovery campaign at home and at the synchrotron Martin Noble (University of Newcastle)