Minisymposium: Computational Biology – The Synergy between Chemo and Bioinformatics


Evaluation

Evaluation: Computational Biology 2019
Sending

Chemoinformatics analyses millions of chemical compounds to extract patterns that aid in the optimisation of new chemical modulators of biological targets. Bioinformatics, on the other hand, can be used to analyse in a similar way the biological targets and understand better the function and even design biomolecules, i.e. enzymes optimised to work on certain conditions. The two fields meet together in a one day symposium, where we will discuss the applications and synergies in fields such as drug discovery or biotechnology.

Program

08:45
Coffee and Registration
09:15
Ultra-large library docking for discovering new chemotypes

John Irwin, University of California San Francisco

10:00
Coffee Break
10:20
Combining Cheminformatics and Bioinformatics in Drug Discovery – Lessons Learned and New Opportunities

Gerard van Westen, Leiden University

11:05
New insights into HIV Protease

Sanjib Senapati, IIT Madras, India

11:30
 A molecular dynamics study​ to understand axon mechanoporation mechanism

Marzieh Saeedimasine, Karolinska Institutet

11:45
QligFEP: an automated workflow for small molecule free energy calculations in Q

Willem Jespers, Uppsala University

12:00
Lunch and poster session
13:00
Computer simulations of cold-adapted enzymes

Björn-Olav Brandsdal, The Arctic University Norway

13:45
Modeling the Catalytic Cage of Triosephosphate Isomerase

Yashraj Kulkarin, Uppsala University

14:00
Optimization of Slipids force field parameters describing headgroups of phospholipids

Fredrik Grote, Stockholm University

14:15
Structure-based ligand design by targeting an ordered water: interact, displace, or replace?

Pierre Matricon, Uppsala University

14:30
Controlling protein function by chemical modifications

Sinisa Bjelic, Linnaeus University

14:50
Concluding words

Registration

Registration is now closed. Please contact david.gotthold@scilifelab.se for inquiries about available seats.