Kriti Shukla

Sir Jnan Chandra Ghosh Memorial Lecture, honoring IIT Kharagpur’s first Director (1951–1954).
Join us for Prof. Biman Bagchi’s talk, “Voyage Through Space and Time: Understanding Complex Phenomena at Molecular Scales.”

📍 Gargi Auditorium | 🗓️ Nov 6, 2025 | 🕔 5 PM
🎓 Dept. of Chemistry, IIT Kharagpur

06.11.2025 05:08 — 👍 0    🔁 0    💬 0    📌 0

Making PLUMED fly: a tutorial on optimizing performance PLUMED is an open-source software package that is widely used for analyzing and enhancing molecular dynamics simulations that works in conjunction with most available molecular dynamics softwares. Whi...

A new tutorial manuscript is out! 🚀 Making @plumed.org fly: a tutorial on optimizing performance, by Daniele Rapetti, @bonomimax.bsky.social @carlocamilloni.bsky.social @bussigio.bsky.social and Gareth Tribello. arxiv.org/abs/2511.02699

05.11.2025 08:16 — 👍 10    🔁 5    💬 1    📌 0

🪔🪔 Diwali 🪔🪔
Ghar se door wali....
#illumination25 #iitkgp

30.10.2025 15:22 — 👍 0    🔁 0    💬 0    📌 0

Effect of Glycosylation on the Reorganization at the Active Site of Human Carbonic Anhydrase IX Coupled dynamics of a distal glycan chain and active site reorganization is reported from simulations of catalytic domain of human carbonic anhydrase IX in water. Glycan conformations, extended away ....

Excited to share our new ChemPhysChem paper 🎉
🔗 doi.org/10.1002/cphc...
MD simulations reveal how glycan fluctuations impact water networks & proton shuttle dynamics in this cancer-linked enzyme.

#CompChem #MolecularDynamics #EnzymeCatalysis #Glycosylation

20.09.2025 18:27 — 👍 4    🔁 1    💬 0    📌 0

🌝🌝

06.09.2025 22:34 — 👍 0    🔁 0    💬 0    📌 0

😌😌🦋

27.08.2025 19:01 — 👍 0    🔁 0    💬 0    📌 0

In 2023, we published this article on our ufedmm branch of openMM implementing enhanced sampling techniques: onlinelibrary.wiley.com/doi/full/10.... . We are now organizing a tutorial for late August on how to use these tools. If you're interested, please apply here: forms.gle/NyUUJYJVbWu6...

25.07.2025 07:00 — 👍 3    🔁 2    💬 0    📌 0

🎓 Officially promoted to Senior Research Fellow (SRF) after my enhancement seminar!
This PhD journey has been full of molecules 🧬, simulations 💻, and lots of learning along the way.

Moving ahead with a mix of curiosity, caffeine ☕, and a lot of patience. 😄

04.08.2025 19:45 — 👍 1    🔁 0    💬 0    📌 0