Level Nine’s Post

Exciting Announcement! Join the Texas Computational Chemistry Symposium 2025 We are thrilled to invite you to the Texas Computational Chemistry Symposium 2025, taking place on February 27-28, 2025! Whether you're a researcher or a student in computational chemistry, this symposium offers an incredible platform to share your work, learn, and network with peers across Texas, the USA, and the world. Sessions include: 1. Collaborative Synergies in Computational and Experimental Chemistry 2. Machine Learning Meets Computational Chemistry 3. Molecular Dynamics: Unraveling Molecular Movements 4. Innovations in Drug Design and Biological System Simulations 5. Pioneering Computational Chemistry Research (General) 6. Hands-On Software Training Workshop in Computational Chemistry We are welcoming both online oral presentations and in-person oral presentations, along with an in-person poster session. Key Details: ->No registration fee ->Deadline to submit abstracts: November 16th, 5 PM Open to participants from Texas, the USA, and international researchers Register and learn more at: https://lnkd.in/gxYY7vGP We look forward to seeing your submissions and hosting an engaging, collaborative symposium! #ComputationalChemistry #ChemistrySymposium #TexasScience #OralPresentation #PosterSession #Research #MachineLearning #DrugDesign #MolecularDynamics

🎉 Registration is now open for the 11th Virtual Winter School on Computational Chemistry (VWSCC25)! Join us from 27th to 31st January 2025 for an extraordinary week of learning, collaboration, and innovation in computational chemistry. 🌟 Keynotes by leading experts on cutting-edge topics such as: ✅Dancing Atoms in Nanoparticles ✅Quantum Electrodynamics for New Quantum Devices ✅Density Functional Reproducibility ✅Computational Chemistry in Drug Discovery 💡 Hands-on workshops. 📢 Present your work: Submit your Single Figure Presentations (SFPs) by 26th January 2025 for a chance to share your research with a global audience. 🤝 Why attend? Learn from world-renowned computational chemistry experts Engage in interactive sessions and workshops Network with researchers, professionals, and academics. Don’t miss this opportunity to enhance your expertise and connect with the computational chemistry community. 📅 Save the date: 27th–31st January 2025 🌐 Register now: https://lnkd.in/gRH8Xan7. #VWSCC25 #ComputationalChemistry #QuantumChemistry #Innovation #ScientificResearch #NetworkingOpportunity

🔬 The Power of Computational Chemistry: Bridging Boundaries Across Sciences 🌐 In today’s world, computational chemistry is reshaping how we understand, design, and innovate. From unraveling molecular structures to simulating reactions that would take years in a lab, this field serves as a vital bridge, linking chemistry, biology, physics, and even data science. Through computational tools, we can explore potential new drugs, materials, and sustainable technologies—all before any physical experiment takes place. The insights gained here propel advancements in fields like drug discovery, environmental science, and materials engineering, showing us the endless possibilities when science collaborates across disciplines. Here’s to the future of science, where boundaries disappear, and innovation thrives! 🌍✨ #ComputationalChemistry #ScienceInnovation #InterdisciplinaryScience #FutureOfScience

By partnering with experts across disciplines, the Notre Dame Center for Research Computing (CRC) aims to empower new frontiers in discovery. While blending molecular simulations with machine learning, Orlando Mendible is reaching one of those frontiers. As a fourth-year graduate student in Yamil J. Colón's group of Notre Dame Chemical and Biomolecular Engineering, Mendible focuses on metal-organic frameworks — crystalline structures with applications in gas adsorption, gas separations, catalysis, drug delivery, and more. While working to uncover the factors that influence their self-assembly, Mendible innovates with neural-network forcefields. This approach allows for precision in modeling atomic interactions, significantly reduces computational costs, and promotes previously-unattainable knowledge about complex systems. Implementing this transformational workflow means integrating various open-source packages and programs. Toward this end, CRC experts have compiled essential software components to operationalize Mendible's research inquiries. Learn more about the outcomes of this work, goals for the future, and more in the newest edition of CRC Connections. https://lnkd.in/gRDA3xCD

It is with immense pleasure that I share that today, June 5, 2024, I have successfully defended my PhD thesis titled "Advancements in Artificial Molecular Communication: Information Nanoparticles for Efficient Message Transfer," with an excellent grade with honors. I would like to thank Professor NUNZIO TUCCITTO, my research supervisor, for everything he has taught me over the years and for all the technical and non-technical advice he has given me. Ad Maiora! #molecularcommunication #phd #research

🌟Dear Bioscience professionals,  I am coordially inviting you, to Our 27th International Virtual Workshop on “Molecular Docking: From Theory to Practice”! 🌟 Register Now: https://lnkd.in/gDD6entR 🗓️ Dates: March 24th and 25th, 2024 ⏰ Time: 6.30 PM (Indian Standard Time) Are you passionate about molecular docking? Curious about the latest advancements in computational chemistry? Eager to learn the theorical steps translates into practical applications? Look no further! Our workshop brings together experts, enthusiasts, and learners from around the globe to explore the fascinating world of molecular docking. 🔬 Workshop Highlights: Cutting-edge Insights: Dive deep into the principles of molecular docking and gain valuable insights from leading researchers. Hands-on Sessions: Get your hands dirty with practical exercises. Learn how to use state-of-the-art tools and software for docking simulations. Networking Opportunities: Connect with fellow scientists, industry professionals, and academics. Exchange ideas, collaborate, and expand your network. Q&A Sessions: Have burning questions? Our panel of experts will address them during interactive Q&A sessions. Certificate of Participation: Enhance your professional profile with a workshop certificate. 🌐 Virtual Platform: The workshop will be conducted online, allowing you to participate from the comfort of your home or lab. 📢 Spread the Word! Share this post with your colleagues, students, and anyone interested in molecular docking. Let’s make this workshop a resounding success! 🔗 Register Now: https://lnkd.in/gDD6entR 📌 Mark your calendars and get ready for an intellectually stimulating experience. See you at the workshop! 🚀 #MolecularDocking #ComputationalChemistry #ScienceWorkshop #ProfessionalDevelopment

The review highlights the growing impact of machine learning (ML) in scientific research, particularly in chemistry, which closely aligns with my master’s thesis work. It introduces key ML components like databases, features, and algorithms, which are essential in fields like protein modeling and simulation data analysis that I have worked on. The review focuses on ML applications in retrosynthesis prediction, atomic simulations, and heterogeneous catalysis. Given my experience with ML tools like PyMOL and data analysis, I strongly agree with the review's insights and the promising future of ML in chemistry.

I have some potentially spicy thoughts regarding this year's Nobel Prize in Chemistry, announced today “for computational protein design”, with one half the award going to scientists at Google's DeepMind (of AlphaFold fame): • As a chemist by training, it makes me a little sad when biology/biochemistry projects get awarded as opposed to pure-play chemistry. However, there are some years when Nobel-worthy chemistry contenders aren’t around, a lot of innovation these days is coming from cross-functional areas, and at least we have a Nobel category (sorry math). • Though scientific breakthroughs at private companies aren't unusual, it's rare for a Nobel Prize to go to scientists still actively working in the private-sector. This raises questions about the shifting role of corporate research in driving innovation—are we seeing the rise of industry-led scientific revolutions, or should we be concerned about the privatization of knowledge? • The Nobel committee has a thankless job; it's very hard to pick one area to award each year that's (1) not just driven by "hype" (remember fullerenes?) and (2) not waiting until it's almost too late to award a well-deserved prize (John B. Goodenough, the father of lithium-ion batteries and who made breakthroughs in this area in the early 1980s, didn't receive the Nobel Prize in Chemistry until 2019 at the age of 97). All that said, this is all a matter of perspective and especially timeframe, hence why “hype” is in quotation marks. Perhaps to some of us, in our current FOV, we see AlphaFold and AI-driven protein-design in general as just another AI hype-cycle. On the flip-side, these might enable massive breakthroughs in the next few years, and the Nobel committee was thinking farther ahead than some of us (myself included) give them credit for. Ref: https://lnkd.in/gM6hZ2h3

The Lavoisier Club, in collaboration with the ACS International Student Chapter, SGT University, organized a thought-provoking session on "Predicting Molecular Structures and Functions Using Machine Learning" on 6th December 2024. The session was graced by Dr Tarak Karmakar, Assistant Professor at the Department of Chemistry, IIT Delhi, who shared his expertise on the intersection of machine learning and molecular modelling. Dr. Karmakar began with the basics of Machine Learning (ML), explaining its potential to revolutionize chemistry and material sciences research. One of the most fascinating aspects of his talk was his discussion on how Nobel Prize-winning research utilizes simulations and computational tools. He elaborated on how simulations have become a cornerstone of modern scientific research, enabling breakthroughs in molecular science, drug discovery, and energy solutions. Dr. Karmakar highlighted how the 2023 Nobel Prize in Chemistry, awarded for advancements in quantum dots, leveraged computational simulations to predict and optimize material properties. The session perfectly blended inspiration and knowledge-sharing, as Dr. Karmakar encouraged an interactive discussion with participants. His passion for the subject and ability to simplify complex ideas left the audience with valuable insights and a deeper appreciation for the power of machine learning. We sincerely thank Dr. Karmakar for his impactful session and all the attendees who made the event a resounding success. Let’s continue exploring the frontiers of science and innovation together!

I'm thrilled to share (almost a year on from publication!) that we have contributed a chapter to this book, ‘Enabling Tools and Techniques for Organic Synthesis’. It is pitched towards a PhD level synthetic chemist and was proofread by PhD students to eliminate baffling jargon and to make the topics as accessible as possible to the intended audience. We hope you’ll find our chapter, ‘Reaction Optimization Using Design of Experiments,’ to be a great starting point in introducing DoE to your synthetic toolkit. The other chapters which cover high-throughput screening, computational chemistry, biocatalysis, flow chemistry and more, will enhance your understanding further and I’ve already got stuck in to the chapter ‘Machine learning for the Optimization of Chemical Reaction Conditions.’ Let us know if you read it and how you get on.