Articles tagged with Computational Chemistry
Researchers utilized the Chemistry42 platform to generate novel molecular structures and identified a hit molecule for CDK20, a promising target for hepatocellular carcinoma. The platform's customizable reward function and generative models enabled efficient design and optimization of molecules.
Researchers successfully applied AlphaFold AI to an end-to-end platform, discovering a novel target and developing a potent hit molecule for liver cancer. The study demonstrates the potential of AI-powered drug discovery to accelerate treatment development.
Researchers used auto-encoder technique to analyze 150 XRD patterns of magnetic alloys, identifying clusters and fine-tuning alloys by detecting relevant peaks. The approach enables accelerated development of high-efficiency materials with low environmental impact.
A Collaborative Research Centre investigates animal navigation using the Earth's magnetic field. The study focuses on vertebrates, including birds and fish, aiming to protect endangered migratory species.
Researchers developed a computational protocol called MACH that can quickly determine whether a given compound will form a crystal hydrate. The tool uses rules to systematically determine where water would likely be inserted into a crystal, providing essential knowledge for drug development and formulation.
Researchers from the Max Born Institute found that magnesium ions reduce ultrafast fluctuations in water's hydration shell, slowing solvation dynamics. The study reveals a short-range effect of individual ion pairs on dilute aqueous systems.
A search of the Cambridge Structural Database found nearly 1,800 conglomerate crystal structures with spontaneous enriched chirality, augmenting synthetic building blocks for medicinal chemists. This discovery introduces a new pool of chiral molecules outside of natural sources, potentially leading to more effective treatments.
Researchers at Hokkaido University used computer simulations to discover a reaction that selectively adds two fluorine atoms to a difficult-to-access position on an N-heterocycle. The successful synthesis of 48 new compounds with unique alpha position fluorine substitutions has significant potential for novel drug development.
Researchers from Aarhus and Berlin have developed an algorithm that can predict how complex molecules will bind to the surface of catalysts. This is achieved through a machine-learning approach inspired by 3D Tetris, allowing computers to quickly identify promising catalysts.
New evidence from Antarctica shows toxic fluorinated forever chemicals have increased markedly in recent decades, with scientists believing CFC-replacements are a likely source. The most abundant chemical discovered was perfluorobutanoic acid (PFBA), which has been linked to human exposure and immune system impairment.
The use of computational tools and new strategies is transforming drug discovery, enabling researchers to navigate the vast chemical space more efficiently. Companies are leveraging virtual libraries of compounds and advanced technologies like artificial intelligence and machine learning to optimize screens and identify promising leads.
A new double-layered catalyst, combining platinum with NiFe hydroxide, was developed to enhance hydrogen generation efficiency. The catalyst's activity is 11.2 times higher than conventional materials, making it a promising solution for increasing green hydrogen production.
Scientists found that certain dynamical defects help explain the allowed vibrational modes inside amorphous solids, like glasses. These findings may lead to controlling the properties of amorphous materials.
Researchers at the University of Pittsburgh have discovered a new catalyst, tungsten oxide, that can efficiently convert carbon dioxide into useful fuels and chemicals. This breakthrough could lead to a significant reduction in global warming by utilizing hydrogen produced from renewable energy sources.
Scientists have developed a machine learning algorithm that can accurately predict the lifetimes of different battery chemistries using as little as a single cycle of experimental data. The technique could reduce costs and accelerate the development of new battery materials, enabling researchers to quickly evaluate and test multiple ma...
A new method predicts the starting materials and reaction paths of multi-step chemical reactions using only information about the target product molecule. The algorithm reduces the number of paths to explore, mitigating the combinatorial explosion that occurs in single-step reactions.
A team of researchers has provided evidence to settle the debate on the relative stabilities of boron nitride's structures using a state-of-the-art quantum simulation method. The study found that hexagonal boron nitride (hBN) is the most stable structure, followed by rhombohedral (rBN), zinc-blende (cBN), and wurtzite (wBN).
Researchers integrated computer functions into rolling DNA motors, enabling them to sense chemical information, process data, and respond accordingly. The motors can be programmed to detect specific pathogens or DNA sequences, making them a potential technology for medical testing and diagnostics.
Researchers at George Washington University developed a novel tool to rapidly screen pesticides for safety and performance. The new approach can aid in the design of next-generation molecules to develop safer pesticides, with only 7% of analyzed compounds meeting safety criteria.
A new virtual ligand-assisted screening method enables efficient searching of ligands for optimal catalysis, accelerating reaction design. By simplifying ligand description with two metrics, researchers identify promising ligands and focus on real testing.
Scientists at Hokkaido University have developed an electrochemical method to recycle waste CO2 while producing molecules useful for drug development. The method utilizes an electron added to either the CO2 molecule or another molecule in the solution, making it easier to react with each other.
Researchers at Niigata University have successfully observed the formation of an oxygen-oxygen bond in a low-valent Ru(III) complex. This breakthrough could lead to the development of more efficient water oxidation catalysts, crucial for artificial photosynthesis and sustainable energy systems.
A combined experimental and computational study published in Nature Catalysis introduces a new class of complex metal hydride catalysts that can synthesise ammonia at temperatures as low as 300°C and pressures as low as 1 bar. These catalysts have the potential to pave the way for more sustainable means of ammonia production.
Researchers at Goethe University Frankfurt and Bonn have synthesized molecular nano spheres made of silicon atoms, known as silafulleranes, which can encapsulate chloride ions. The discovery of these new compounds may lead to improved applications in electronics, solar cells, and batteries.
Researchers have discovered that lattice softness is the dominant factor affecting a metal's ability to hydrogenate, enabling the expedited development of hydrogen storage materials. This parameter can also be used to evaluate the hydrogenation ability of intermetallic compounds.
Scientists have discovered a hidden 'gate' in the SARS-CoV-2 spike protein that allows the virus to infect cells. The discovery reveals a glycan mechanism that opens the gate, enabling the virus to enter host cells. This breakthrough could lead to new therapeutics to counter COVID infection.
A new study by Newcastle University researchers has developed dynamic DNA data structures that can store and retrieve information in an ordered way. The study presents an in vitro implementation of a stack data structure using DNA polymers, which stores and retrieves information in a last-in-first-out order.
Molecules react by following computation steps: input, transformation, output. Juan-Pérez Mercader's native chemical computation harnesses this power to build and assemble structures. It can tackle problems better suited for chemical reactions than supercomputers.
Researchers have developed a new X-ray imaging method utilizing hackmanite's colouring abilities, revealing its potential for non-expensive and reusable imaging applications. The study found that adding different atoms to the material impacts its colouring properties, and the mechanism of colour changing occurs through X-ray excitation.
ModMol is an augmented reality app that allows users to visualize and edit molecules in 3D. The app currently supports 115 molecules, including organic and inorganic systems, biomolecules, polymers, and proteins. It enables users to customize molecules using the period table and standard fragments, and save edited structures for export.
Researchers at Hokkaido University have successfully synthesized a non-natural fluorinated amino acid using a novel computer-assisted method. The Artificial Force Induced Reaction (AFIR) method predicts feasible reaction pathways, significantly reducing synthesis time and cost, with yields of up to 99.99%.
Chemists at the University of Miami have created an artificial enzyme with improved catalytic abilities. The new molecule is designed to tackle chemical reactions in industrial settings and could lead to the development of more efficient biofuel production, drug creation, and other applications.
Researchers used computational simulation methods and cloud computing to discover how nicotine receptors respond to nicotine, reducing time to results from months to days. This accelerated discovery could lead to more effective smoking cessation aids, addressing a major public health concern.
Researchers at Virginia Tech are developing computational models to teach chemistry in an interactive environment that encourages scientific discussion and argumentation. The project aims to integrate science, engineering, art, and design to transform K-12 education.
Robert R. Gotwals, Jr., M.S., receives the Genetics Education Award for his innovative and student-centered approach to teaching genetics. He has developed resources, including a high school genetics research program and computational chemistry server, to promote genetic understanding.
Researchers at Boston College have developed a novel approach to accelerate a chemical reaction using cooperative co-catalysts. By employing two Lewis base molecules in concert, the team was able to reduce reaction time from two to five days to less than an hour and minimize catalyst loading.
Researchers at the University of Chicago are developing a new computational bioresearch tool that could lead to breakthroughs in understanding cellular motion. The Center for Multiscale Theory and Simulation will focus on predicting molecular interactions using advanced simulation capabilities, including coarse-graining techniques.
Henry F. Schaefer III, Graham Perdue professor of chemistry at UGA, has been awarded a Humboldt Research Award for his significant impact on theoretical chemistry and collaboration with European researchers. The award, valued at $80,000, enables him to undertake prolonged periods of research in Germany.
A new computational chemistry tool developed by Solvejg Jorgensen at the University of Copenhagen predicts the toxicity of biofuels without producing a single drop. The tool helps identify the safest production methods, reducing health and environmental harm.
Researchers Monica Lamm and Theresa Windus are studying complex molecular binding and aerosol particles in the atmosphere using Blue Waters supercomputer, which will deliver better results for their studies.
The Blue Waters project will enable Iowa State researchers to tackle large-scale problems in fields like genomics and chemistry. The team aims to leverage petascale computing power to advance research and innovation.
The John S. Dunn Gulf Coast Consortium for Chemical Genomics will establish a computational chemistry research program to predict molecular properties, design molecules, and discover small molecules affecting protein-protein interactions. The grant aims to improve computing methods and synthetic techniques for drug discovery.
Researchers are using combined experimental and computational methods to understand the structural and bonding parameters of uranyl, a common oxidation state of uranium. The insights gained will contribute to predicting the chemical and physical properties of heavy transition metal and actinide complexes.
A chemist has received a $500,000 MacArthur grant for their genius in developing computing models for molecular reactions. The award recognizes the individual's exceptional originality and dedication to their creative pursuits.