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Leveraging Bidirectional Nature of Allostery To Inhibit Protein–Protein Interactions (PPIs): A Case Study of PCSK9–LDLR Interaction JCIM & JCTC Journals Krishnendu Sinha Ipsita Basu Thanks to S.N. Bose National Centre for Basic Sciences SERB and Sarfez Cure for funding #compchem pubs.acs.org/doi/10.1021/ac…

Cool thread by Tim Duignan on the pursuit for a universal #MachineLearning force field. Let’s get ready to rumbleee…

Intriguing!

Ep. 55 🎙️ with Arnab Mukherjee How love of mathematics transformed into a marriage b/w chemistry & computation? In this >2.5 hr conversation, Arnab explains how chasing marks turned from a boon to a curse with a stunning narrative + some profound lessons... links⬇️ 1/5

#MS_DEED Level 2 workshop IISER Pune MSFDA Prof S Gharpure🙏🏻 IIT Bombay Dr Neeraja Dashaputre🤘🏻 and Prof Arnab Mukherjee🙌🏻 IISER Pune Engaged participants on effects Chemistry education in classroom using their extensive and innovative teaching experience 🤗🙏🏻

Amal Vijay Amal Vijay is the 7th student to receive Ph. D. degree in my group. Amal made his way through hard work and dedication. He is now a postdoctoral researcher in Prof. Paolo Carloni's group. Wish him all the best in his future endeavors.

My group will hire one RA-1 (having PhD thesis in Chemistry/Physics) in the field of theoretical/computational biophysical chemistry (Machine learning expertise is preferable). Details are in this link iacs.res.in/modules/career…. Last date of application in 10th July.

Enjoying the stay at the beautiful IIT Hyderabad campus and delivering multiple lectures.

Hey everyone, I've written a Python module `qm9pack' to play with the QM9 dataset. github.com/raghurama123/q… The hands-on tutorials will walk you through some basic exercises and I'll be adding advanced exercises to spice up #compchem. Enjoy and feel free to share your thoughts!

very useful resource for computational chemists

Check out our recent paper on Dynein motor proteins "Registry Alteration in Dynein's Microtubule-Binding Domain: A AAA doma... "sciencedirect.com/science/articl…

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…

Recruiting a postdoc in my group. Consider applying if you are interested in multiscale modeling and a combo of QM+MM+ML in biosystems. sujobopps.com/postings/107364 Here is what we are up to acharyalab.com/publications RT appreciated. #chempostdoc #compchem Syracuse University Department of Chemistry BioInspired Syracuse

Happy to share our latest publication with Prathith Bhargav | ಪ್ರಥಿತ ಭಾರ್ಗವ on protein structure modification using a fixed set of mutations --AlphaMut: A Deep Reinforcement Learning Model to Suggest Helix-Disrupting Mutations | Journal of Chemical Theory and Computation pubs.acs.org/doi/full/10.10…

Join us for a #Colloquium / #PublicLecture by Dr. S. Venkateswara Sharma on the topic of past, present, and future of space research! Dr S V Sharma worked as Deputy Director and Program Director at UR Rao Satellite Center, Bengaluru. 11 am, Saturday, Feb 1, 2025, CV Raman

A good initiative from the student clubs of IISER Pune -- looking forward to your talk Navin Kabra

At IISER Pune, science isn’t studied—it’s reimagined," says Prof. Sunil S. Bhagwat, Director, IISER Pune , highlighting how the institute leads in chemical biology, blending chemistry and biology to drive groundbreaking research. From developing quantum computers to using AI for

.Ishwari Mulkalwar, alumni from IISER Pune, throws light on why understanding deep ocean warming matters — and how IISER gave her the grammar and method of science to explore the planet’s most urgent questions. Apply now : iiseradmission.in #IAT2025 #IISERAdmissions2025