Kriti Shukla
@kriti-09.bsky.social
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
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
November 6, 2025 at 5:08 AM
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
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
Reposted by Kriti Shukla
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
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...
arxiv.org
November 5, 2025 at 8:16 AM
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
October 30, 2025 at 3:22 PM
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
🔗 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
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 ....
doi.org
September 20, 2025 at 6:27 PM
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
🔗 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
Reposted by Kriti Shukla
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...
July 25, 2025 at 9:00 AM
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...
🎓 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. 😄
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. 😄
August 4, 2025 at 7:45 PM
🎓 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. 😄
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. 😄