{"id":49710,"date":"2024-07-31T11:10:04","date_gmt":"2024-07-31T10:10:04","guid":{"rendered":"https:\/\/www.innovationnewsnetwork.com\/?p=49710"},"modified":"2024-07-31T11:10:04","modified_gmt":"2024-07-31T10:10:04","slug":"breakthrough-in-high-performance-computing-revolutionises-drug-discovery","status":"publish","type":"post","link":"https:\/\/www.innovationnewsnetwork.com\/breakthrough-in-high-performance-computing-revolutionises-drug-discovery\/49710\/","title":{"rendered":"Breakthrough in high-performance computing revolutionises drug discovery"},"content":{"rendered":"<h2>A breakthrough in high-performance computing and quantum chemistry, powered by the world\u2019s fastest supercomputer and leading technology, is set to revolutionise drug discovery and unlock new ways to target a range of diseases.<\/h2>\n<p>Led by University of Melbourne theoretician and HPC expert Associate Professor Giuseppe Barca, a research team used high-performance computing to achieve the first quantum simulation of biological systems at a scale necessary to accurately model drug performance.<\/p>\n<p>The team has developed groundbreaking software, utilising the unprecedented \u2018exascale\u2019 power of the <a href=\"https:\/\/www.olcf.ornl.gov\/olcf-resources\/compute-systems\/frontier\/\" target=\"_blank\" rel=\"noopener\">Frontier supercomputer<\/a> at the Oak Ridge Leadership Computing Facility in Tennessee, US.<\/p>\n<p>It is capable of accurately predicting the chemical reactions and physical properties of molecular systems comprising up to hundreds of thousands of atoms \u2013 delivering highly precise predictions of molecular behaviour and setting a new benchmark in computational chemistry.<\/p>\n<h3>Simulating drug behaviour with high-performance computing<\/h3>\n<p>This advancement allows for the first time to study biomolecular-scale systems with quantum-level accuracy.<\/p>\n<p>Cutting-edge high-performance computing enables the observation and understanding of these systems in unprecedented detail, which is crucial for improving the evaluation of traditional drugs and designing new therapeutics that interact more effectively with target biological systems.<\/p>\n<p>Barca explained: \u201cThis breakthrough enables us to simulate drug behaviour with an accuracy that rivals physical experiments.<\/p>\n<p>\u201cWe can now observe not just the movement of a drug but also its quantum mechanical properties, such as bond breaking and formation, over time in a biological system.\u201d<\/p>\n<h3>Unlocking new ways to treat diseases<\/h3>\n<p>Today, over 80% of disease-causing proteins cannot be treated with existing drugs and only 2% work with known drugs.<\/p>\n<p>Advanced quantum mechanics and HPC broaden the computational toolset for drug discovery, providing unprecedented speeds and accuracy at biologically relevant scales.<\/p>\n<p>Importantly, they also provide insights and capabilities previously not possible with traditional computational chemistry to unlock new ways of modulating targets of therapeutic interest and expand the number of disease targets for which effective therapies are available.<\/p>\n<p>The simulations compute a drug molecule\u2019s affinity for a specific target, such as a genetically mutated protein causing disease.<\/p>\n<p>Algorithms then calculate the drug\u2019s effectiveness by evaluating the strength of the bond between the drug and the target, demonstrating drug potency.<\/p>\n<p>To test a drug effectively through quantum simulation, the biological model system must integrate thousands of atoms.<\/p>\n<p>\u201cThis is exactly why we built Frontier, to tackle larger, more complex problems facing society,\u201d said Dmytro Bykov, a computational chemist at Oak Ridge National Laboratory.<\/p>\n<p>\u201cBy <a href=\"https:\/\/www.innovationnewsnetwork.com\/aurora-supercomputer-breaks-exascale-computing-threshold\/47488\/\">breaking the exascale barrier<\/a>, these simulations push our computing capabilities into a brand new world of possibilities with unprecedented levels of sophistication and radically faster times to solution \u2014 and this is just the beginning of the exascale era.\u201d<\/p>\n<p>Dr Jakub Kurzak, principal member of technical staff at AMD and representative for AMD at Oak Ridge National Laboratory, added: &#8220;We are thrilled to see AMD high-performance computing technologies enable breakthrough exascale science in medical research and deliver the computing performance to accurately model the highly complex physics of molecular systems for drug discovery.\u201d<\/p>\n","protected":false},"excerpt":{"rendered":"<p>A breakthrough in high-performance computing is set to revolutionise drug discovery and unlock new ways to target a range of diseases.<\/p>\n","protected":false},"author":22,"featured_media":49713,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"_acf_changed":false,"_monsterinsights_skip_tracking":false,"_monsterinsights_sitenote_active":false,"_monsterinsights_sitenote_note":"","_monsterinsights_sitenote_category":0,"footnotes":""},"categories":[830],"tags":[24128,3512],"acf":[],"yoast_head":"\n<title>High-performance computing revolutionises drug discovery<\/title>\n<meta name=\"description\" content=\"A breakthrough in high-performance computing is set to revolutionise drug discovery and unlock new ways to target a range of diseases.\" \/>\n<meta name=\"robots\" content=\"index, follow, max-snippet:-1, max-image-preview:large, max-video-preview:-1\" \/>\n<link rel=\"canonical\" href=\"https:\/\/www.innovationnewsnetwork.com\/breakthrough-in-high-performance-computing-revolutionises-drug-discovery\/49710\/\" \/>\n<meta property=\"og:locale\" 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