NCL workshop

Abhishek Lakhera and Varshini Dayanand Kore had the exceptional privilege of attending an extraordinary five-day workshop on "Emerging Topics in Molecular Dynamics Simulations" held at the prestigious CSIR-National Chemical Laboratory in Pune, India, from the 20th to the 24th of January 2025. This workshop, meticulously organized under the CSIR-Integrated Skill Initiative, was a remarkable confluence of theoretical insights and practical, hands-on training. It covered a diverse array of cutting-edge topics in molecular simulations, reflecting the latest advancements and research trends in the field. The sessions were designed to not only impart knowledge but also to foster interactive discussions and collaborative learning among participants, creating an enriching environment for all involved.

We are sincerely grateful to our guide, Dr. Parth Sarthi Sen Gupta, whose invaluable mentorship has profoundly shaped our research journey. His guidance has inspired us to engage in critical thinking and has provided us with the tools necessary to navigate the complexities of molecular dynamics simulations. Dr. Gupta's expertise and encouragement have been instrumental in our academic growth, and we are thankful for the opportunity to learn under his tutelage.

This workshop significantly deepened our understanding of molecular dynamics simulations and introduced us to powerful new techniques that will greatly enhance our research endeavors. Throughout the sessions, we were exposed to: ✅ Atomistic Simulations to study molecular interactions at the atomic level.

✅ Coarse-Grained Modeling for simplifying complex systems while preserving essential properties.

✅ Enhanced Sampling Techniques to overcome limitations of simulation time and space.

✅ Markov State Modeling for analyzing biomolecular dynamics and transitions.

✅ Machine Learning in Simulations to accelerate studies of membranes and protein systems.

💡 Hands-On Training in coarse-grained modeling, Monte Carlo simulations, and machine learning integration in molecular studies.

🤝 Engaged in collaborative discussions, exchanging ideas with researchers from diverse backgrounds.

We extend our heartfelt thanks to the Dr. Durba Sengupta and Dr. Atanu Das, and the Department of Biotechnology, Govt. of India, for orchestrating this incredible learning opportunity. Their dedication to advancing knowledge in the field of molecular dynamics is commendable. We are excited to apply these insights in our future research projects and contribute meaningfully to the scientific community, pushing the boundaries of what is currently known in molecular dynamics.