Matin Alsadat Mostaan’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

🔬 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

🔬 Exciting News! 🔬 I'm thrilled to announce the launch of my new page dedicated to Computational Chemistry and Biology! 🚀 Join me on this journey as we delve into the fascinating world of computational techniques applied in both chemistry and biology. 💻 From workshops to cutting-edge research services, our aim is to provide valuable insights and resources for enthusiasts, students, and professionals alike. Stay updated on upcoming workshops, research developments, and opportunities to expand your knowledge and skills in this dynamic field. Let's unlock the potential of computational methods together! Follow our page for the latest updates and don't miss out on the chance to be part of this exciting community! 🌟 #ComputationalChemistry #ComputationalBiology #Research #Workshops #ScienceCommunity"

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 recently completed my Master of Biotechnology at UWA and found a curious mathematical representation of my research thesis data. It was never reported on in my thesis and rather than let it fade into obscurity, I'll post it here. Someone might see some value in it - who knows! I haven't seen anything in the literature about it. For those in the know, coverage and depth are defined a little differently in this context since I'm analysing Kmer coverage of chloroplast DNA in a phylogenetic tree constructed from reference assemblies of chloroplast genomes. Results: Metabarcoding of cpDNA from gDNA of a mixed plant sample. Nice results but we need an extensive reference cp dataset to start with otherwise you get lots of false positives. Super fast processing using a small number of CPUs and small memory - phylogenetic tree construction: 100 genomes every 60 seconds - kmer mapping to tree: 1 Gb fastq processed in 10 minutes - final analysis on my PC: a few seconds I'm genuinely intrigued to see mathematics describing nature in so many ways. Just beautiful.

Don't forget to join SCALACS for a Free Virtual Seminar: Science at Schrödinger This Fridayl November 15, 2024, 3:00 - 4:00 PM Presented by Dr. Katherine Bay, Senior Scientist at Schrödinger REGISTER HERE: https://loom.ly/WxGXyyI Molecular modeling provides a powerful set of tools that are used in the life sciences industry to simulate molecular behavior in chemical or biological systems, making it a key component in many areas of research, including drug discovery. For more than 30 years, Schrödinger has worked tirelessly to improve human health and quality of life by transforming the way therapeutics and materials are discovered. Schrödinger believes that true breakthroughs in therapeutics and materials design come from better molecules. Schrödinger's global team has pioneered the leading computational platform for molecular discovery, leveraging physics and machine learning to accurately simulate and predict key properties of billions of novel molecules across vast chemical space. This talk will demonstrate how the Schrödinger Education team scales computational chemistry education in an evolving educational and professional landscape. Open to all. RSVP for the free virtual event here: https://loom.ly/WxGXyyI #scalacs #science #Schrödinger

#NobelPrize2024 The Royal Swedish Academy of Sciences has decided to award the 2024 #NobelPrize in Chemistry with one half to David Baker “for computational protein design” and the other half jointly to Demis Hassabis and John M. Jumper “for protein structure prediction.” This year’s #NobelPrize laureates in chemistry have revealed proteins’ secrets through computing and artificial intelligence. Chemists have long dreamed of fully understanding and mastering the chemical tools of life – proteins. This dream is now within reach. 2024 chemistry laureates Demis Hassabis and John M. Jumper have successfully utilised artificial intelligence to predict the structure of almost all known proteins. This year’s chemistry laureate David Baker has learned how to master life’s building blocks and create entirely new proteins. The potential of their discoveries is enormous. The ability to create proteins that are loaded with new functions is just as astounding. This can lead to new nanomaterials, targeted pharmaceuticals, more rapid development of vaccines, minimal sensors and a greener chemical industry – to name just a few applications that are for the greatest benefit of humankind. Discover how GenScript can boost your research: https://lnkd.in/gCWfWqn #AI #biotechnews #sciencefront #proteindesign #proteinstructure #proteinresearch Image from nobelprize.org

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

🌟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

Feeling Inspired by the 2024 Nobel Prize in Chemistry. This year’s Nobel Prize in Chemistry was awarded for groundbreaking work in protein design. a field that is shaping the future of medicine, biotechnology and synthetic biology. It’s incredible to think about how designing proteins can lead to new drugs, sustainable materials and solutions for some of the biggest challenges we face today. As someone just starting out in this area, I recently began exploring protein docking using Molegro Virtual Docker (MVD). While I’m still a beginner, every small step feels rewarding. The process of simulating how molecules looks like and how it interact with proteins is fascinating and it’s exciting to think that these tools allow us to peek into the molecular world where life’s most essential reactions take place with a laptop and an internet connection. Even though learning protein docking can seem a bit hard at first, the hands-on experience with tools like MVD makes it incredibly accessible. If you’re a fellow learner like me, I encourage you to dive in there’s so much to explore an you will like it. (personal experience) #NobelPrize2024 #ProteinDesign #ProteinDocking #MolegroVirtualDocker #SelfLearner #Biotechnology #MolecularModeling #AIinScience