HPC @UPV/EHU

Registration

The early registration discount applies if you register before June 30th, and you can do so by clickin ghere. For additional information regarding the UGM, please visit the event page.

Poster Session

If you would like to present an application of the Schrödinger suite from your work, there are a few poster slots still available and we’re welcoming submissions for review. Simply e-mail the title and 1-page abstract directly to 2015_europe_ugm@schrodinger.biz.

Hands-On Workshops

#1 – Introduction to Molecular Dynamics with Desmond

• Introduction to Molecular Dynamics
• Prepare a simulation in less than 10 minutes
• Analysis and interpretation of MD results: What can I learn from a MD simulation?
• Focus on proteins and protein-ligand systems

#2 – Quantum Mechanics: Where it makes a difference in drug discovery

• Geometry optimizations and scans in drug-like molecules and metal clusters
• Reactivity and toxicity predictions
• pKa predictions
• Hydrogen bond strength and non-covalent interactions

#3 – Lead Optimization: From micromolar to nanomolar inhibitors via accurate free binding energy predictions

• Recreate a fragment-based drug design study of JAK-2 inhibitors using FEP+
• Prepare a system for FEP calculations: Ligand alignments, water treatment, and dealing with X-ray structures
• Analyze FEP results with new tools: Extending calculations to new design ideas
• Other applications of FEP: Predictions of solubility, selectivity, off-target activity, and protein stability

#4 – Increasing the impact of modelling on drug discovery with Schrödinger Enterprise Informatics

• Query the Protein Ligand Database (PLDB) for novel interaction motifs
• Share results from Maestro with other colleagues using LiveDesign
• Publish a validated computational model
• Collaborative design

More Information here

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