Agenda of the Workshop
Registration Link: https://forms.gle/
Participants will get exposure to Molecular modelling basics and applications in Life Science. Day 1 is dedicated to introducing the Maestro GUI for tasks like biologics visualisation, molecule sketching and protein selection, along with Structure Based Drug design (SBDD) learning to identify hit molecules against therapeutic targets. Day 2 delves into molecular dynamics simulation and AI/ML-powered ligand-based drug discovery, followed by dedicated project discussions on Day 3. The workshop equips participants with practical skills and knowledge to advance their drug discovery research.
Day 1 Schedule
9:30 AM: Technical Set-Up, Audio & Visual Check
9:40 AM: Inauguration
10:00 AM: Opening – Molecular Modelling Introductory Presentation
10:30 AM: Logging into Cloud Instance
10:45 AM: Maestro GUI: Bio Macromolecules Visualizations, Building Molecules, and Enumeration
11:15 AM: Ligand Preparation and ADME
11:45 AM: Protein Preparation of Protein Kinase A
1:00 PM: Break – Continue to use software during the break
2:00 PM: Welcome Back
2:10 PM: Molecular Docking Analysis for Hit Identification
2:40 PM: Molecular Docking Analysis 1 – Pose Visualization and Evaluation
3:00 PM: Molecular Docking Analysis 2 – Protein-Ligand Interaction Diagram and Calculation of Interaction Fingerprints
3:30 PM: Ligand Designer in Action: Optimize Your Ligands Live
3:45 – 4:00 PM: Review Day 1 Activities and Finish
Day 2 Schedule
10:00 AM: Opening – Molecular Dynamics Theory Presentation
10:30 AM: Logging into Cloud Instance
10:45 AM: Protein Preparation
11:15 AM: Desmond Introduction and Building Your MD Simulation System Including Membrane Protein
11:45 AM: Desmond Molecular Dynamics Submission
1:00 PM: Break – Continue to use software during the break
2:00 PM: Welcome Back
2:10 PM: Desmond Molecular Simulation Analysis 1 – Visual Analysis
2:40 PM: Desmond Molecular Simulation Analysis 2 – Quantitative Analysis Using Simulation Interaction Diagram
3:20 PM: Machine Learning Model Building and Analysis for Ligand-Based Drug Design
3:50 – 4:00 PM: Review Day 2 Activities and Finish with Concluding Remarks
Dates: Nov 4, 2024 – Nov 5, 2024, Project Discussion on Nov 6, 2024
Registration Link: https://forms.gle/
Registration Link: https://forms.gle/
Day 1 Schedule
9:30 AM – 10:30 AM: Introduction to molecular simulations
10:30 AM – 11:00 AM: Tutorial: Introduction to MS Maestro
11:00 AM – 11:15 AM: Tea Break
11:15 AM – 12:30 PM: Model building (Organic molecules, Organometallic complexes, Polymer, Nanoparticles, Surfaces, Surface enumeration)
12:30 PM – 1:00 PM: Practice session
1:00 PM – 2:00 PM: Lunch Break
2:00 PM – 3:00 PM: Tutorial: Introduction to Geometry Optimizations, Functionals, and Basis Sets; Practice session
3:30 PM – 3:45 PM: Tea Break
3:45 PM – 4:30 PM: Tutorial: pKa Prediction of Small Molecules.
Day 2 Schedule
9:30 AM – 10:30 AM: Simulations to Applications
10:30 AM – 11:00 AM: Work flows within the MS Suite
11:00 AM – 11:15 AM: Tea Break
11:15 AM – 12:30 PM: Tutorial: Disordered System Building and Molecular Dynamics Multistage Workflows
12:30 PM – 1:00 PM: Practice session
1:00 PM – 2:00 PM: Lunch Break
2:00 PM – 3:00 PM: Tutorial: Adsorption of Panthenol on Skin with All-Atom Molecular Dynamics
3:00 PM – 3:30 PM: Practice session
3:30 PM – 3:45 PM: Tea Break
3:45 PM – 4:30 PM: Tutorial: Molecular Dynamics Simulations for Active Pharmaceutical Ingredient (API) Miscibility.
Dates: Nov 7, 2024-Nov 8, 2024
Registration Link: https://forms.gle/