Symposium on Advances in Computer Simulations in Structural Biology and Biophysics
Workshop on Data Science and Molecular Dynamics Simulation for Drug Discovery
Venue: Committee Room, Convention Centre, JNU
Day 1: Symposium (28th February 2025)
09:00 AM– 10:00 AM – Inauguration and Introduction to the School of Computational and Integrative Sciences
10:00 AM – 11:30 AM - (First Session) Session Chair: Dr. Shandar Ahmad (SCIS, JNU) Speakers:
10:00 AM – 10:30 AM - Dr. Govardhan Reddy (IISc, Bangalore): Anionic Ligand Sensing by a Bacterial Riboswitch
10:30 AM – 11:00 AM - Dr. Nisanth N. Nair (IIT Kanpur): Exploring Rugged Energy Landscapes of Enzymatic Reactions
11:00 AM – 11:30 AM - Dr. Durba Sengupta (NCL, Pune): Benchmarking a Dual Scale Hybrid Simulation Framework for Small Globular Proteins Combining the CHARMM36 and Martini2/Martini3 models
11:30 AM – 12:00 PM - (Tea Break)
12:00 PM – 01:30 PM - (Second Session) Session Chair: Dr. Devapriya Choudhury Speakers (SBT, JNU):
12:00 PM – 12:30 PM - Dr. Shubhra Ghosh Dastidar (Bose Institute, Kolkata): Allosteric Changes in Proteins Structure, Dynamics and Thermodynamics
12:30 PM – 01:00 PM - Dr. Rajesh Mishra (SBT, JNU): Osmolyte Assisted Refolding of Bacterial α-Amylase
01:00 PM – 01:30 PM - Dr. Hari O. S. Yadav (SCIS, JNU): Characterising the Hydrophobicity of Nanoscale surfaces
01:30 PM – 02:30 PM - (Lunch Break)
02:30 PM – 03:30 PM - (Third Session) Session Chair: Dr. Andrew Lynn (SCIS, JNU)
Speakers:
02:30 PM – 03:00 PM - Dr. Sudhanshu Shanker (Mahindra University): Advancing Peptide Docking: Incorporating Non-Natural Amino Acids with AutoDock CrankPep v1.1
03:00 PM – 03:30 PM - Dr. Ananya Debnath (IIT Jodhpur): Plant Thylakoid Polymorphism and Dynamical Heterogeneity
03:30 PM– 05:00 PM - (Poster + Tea)
05:00 PM – 06:30 PM - (Session Honouring: Dr. N. Subba Rao (SCIS, JNU): )
Session Chair: Dr. Pradipta Bandyopadhyay (SCIS, JNU)
05:00 PM – 05:30 PM - Brief talks by the students and colleagues of Dr. N.Subba Rao:
Dr. N. Subba Rao (SCIS, JNU): My Journey in chemistry and structural biology
Venue: Lecture Hall-2, Convention Centre, JNU
Day 2: Symposium (1st March 2025)
10:00 AM – 11:30 AM (Fourth Session)
Session Chair: Dr. Debasisa Mohanty (NII) Speakers:
10:00 AM – 10:30 AM - Dr. Ragothaman M Yennamalli (Sastra University): Deciphering Thermostability and Structural Dynamics in Carbohydrate-Active Enzymes
10:30 AM – 11:00 AM - Dr. Shailja Singh (SCMM, JNU): Target based Repurposing Anti-diarrheal Drugs as Irresistible Anti-malarial.
11:00 AM – 11:30 AM - Dr. Sanjib Senapati (IIT Madras): Room Temperature DNA Storage to Enhanced Drug Bioavailability: Magic Molecules Ionic Liquids in action
11:30 AM – 12.00 PM - (Tea)
12:00 PM – 01:00 PM - (Fifth Session)
Session Chair: Dr. Sobhan Sen (SPS, JNU) Speakers:
12:00 PM – 12:20 PM - Dr. Lipi Thukral (IGIB, Delhi): Simulation-driven Insights of the Autophagy Pathway
12:20 PM – 12:40 PM - Dr. Ajeet Kumar Yadav (Ashoka University): Exploring Hydration Thermodynamics through Analytical Model
12:40 PM – 01:00 PM - Dr. Sangeeta (SCIS, JNU): Unravelling the Role of Local DNA Deformation on the Target Search Dynamics of DNA Binding Proteins
01:00 PM – 01:30 PM (Conclusion) 01:30 PM – 02:30 PM (Lunch)
Data Science and Molecular Dynamic Simulations for Drug Discovery
Venue: School of Computational and Integrative Sciences
Workshop (1st March 2025)
02:30 – 05:30 PM
Speaker:
03:00 PM – 03:30 PM - Tarak Karmakar (IIT, Delhi): Thermodynamics and Kinetics of Biomolecular Recognition
03:00 PM – 03:30 PM - Hands-on: Marvin Prakash and Anuj Kumar Sirohi