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Best-Practice DFT Protocols for Basic Molecular Computational Chemistry doi.org/10.1002/anie.2… #compchem

National Workshop on Fluorescence and Raman Spectroscopy (FCS XIII) will be held in IISER Thiruvananthapuram during 6 - 11 January 2023. Pre-registration deadline is 15 October 2022. For more information see, fluorescenceindia.org/workshop/fcsxi… fluorescenceindia.org

Solving Schrödinger Equation Using Tensor Neural Network arxiv.org/abs/2209.12572 #compchem

A great read link.springer.com/article/10.114…

New paper giving our perspective for how to explain deep learning models in chemistry. We hope the simplicity and utility is clear, and that more people will start providing explanations for predictions! By Geemi Wellawatte, Heta Gandhi, Aditi chemrxiv.org/engage/chemrxi…

…mistry-europe.onlinelibrary.wiley.com/doi/10.1002/cp… Started as a learning experience for two young authors - ended up publishing what they learnt

Studying >200 #materials, we discovered a new universal law which links the #glass transition temperature, the thermal expansion coefficient and #fragility, and which can be justified theoretically using the KSZ model of liquid viscosity 👉Nature Physics nature.com/articles/s4156…

Recently finished watching the Deep Learning lecture series by Prof. Frank Noe (Frank Noe). Extremely helpful and easy-to-follow resource to learn both fundamental and advanced topics. Strongly recommended. youtube.com/playlist?list=…

Excellent 1-day conference coming soon at Institut Pasteur 👇👇👇

1. Never stop learning. 2. See failure as a beginning. 3. Teach others what you know. 4. Assume nothing, question everything. 5. Analyze objectively. 6. Practice humility. 7. Respect constructive criticism. 8. Love what you do. 9. Give credit where it's due. 10. Take initiative.

Postdoc is conceptually different from a #PhD position. Below are some key points to keep in mind before starting postdoc. 1️⃣ The harsh reality of being a postdoc: 1. Postdoc is a contractual (not educational) position. Your postdoc duties are defined by your contract &

To one of the greatest minds, my hero...Rudy Marcus turns hundred❤️ he showed that good science does not need home in high impact journals and number of papers don't matter! And for the Nobel story...thank you Harry Gray, you too will get it soon!❤️

authors.elsevier.com/sd/article/S26…

Happy to share with you our work on the pH dependent structure and functional dynamics of two enzymes that are known to control pH balance in human body - one under normal and other under diseased condition. Congratulations Divya Rai and Dulal Mondal pubs.acs.org/doi/full/10.10…

It was a great experience being a part of this amazing meet.

All learners and users of thermodynamics are welcome! youtu.be/Dk2WJaX-Smo?si…

Congratulations Ritwika Dey for winning a best poster prize at the JNCASR-CECAM conference MD@60

We studied the monomer of HCA IX for quite some time. Check out our latest work on the structure and dynamics of the dimer! doi.org/10.1016/j.chph…

Exited to share our recent publication Molecular Modeling of Glycosylated Catalytic Domain of Human Carbonic Anhydrase IX | The Journal of Physical Chemistry B pubs.acs.org/doi/10.1021/ac…

Accelerated MD simulation of fluctuations around the crystal structure of a glycosylated protein in water reveals rare back-folding of the glycan chain towards the protein surface to form hydrogen bonds to the active site. Srabani Taraphder IIT Kharagpur🇮🇳 pubs.acs.org/doi/full/10.10…