Articles tagged with Computational Chemistry
Comprehensive exploration of living organisms, biological systems, and life processes across all scales from molecules to ecosystems. Encompasses cutting-edge research in biology, genetics, molecular biology, ecology, biochemistry, microbiology, botany, zoology, evolutionary biology, genomics, and biotechnology. Investigates cellular mechanisms, organism development, genetic inheritance, biodiversity conservation, metabolic processes, protein synthesis, DNA sequencing, CRISPR gene editing, stem cell research, and the fundamental principles governing all forms of life on Earth.
Comprehensive medical research, clinical studies, and healthcare sciences focused on disease prevention, diagnosis, and treatment. Encompasses clinical medicine, public health, pharmacology, epidemiology, medical specialties, disease mechanisms, therapeutic interventions, healthcare innovation, precision medicine, telemedicine, medical devices, drug development, clinical trials, patient care, mental health, nutrition science, health policy, and the application of medical science to improve human health, wellbeing, and quality of life across diverse populations.
Comprehensive investigation of human society, behavior, relationships, and social structures through systematic research and analysis. Encompasses psychology, sociology, anthropology, economics, political science, linguistics, education, demography, communications, and social research methodologies. Examines human cognition, social interactions, cultural phenomena, economic systems, political institutions, language and communication, educational processes, population dynamics, and the complex social, cultural, economic, and political forces shaping human societies, communities, and civilizations throughout history and across the contemporary world.
Fundamental study of the non-living natural world, matter, energy, and physical phenomena governing the universe. Encompasses physics, chemistry, earth sciences, atmospheric sciences, oceanography, materials science, and the investigation of physical laws, chemical reactions, geological processes, climate systems, and planetary dynamics. Explores everything from subatomic particles and quantum mechanics to planetary systems and cosmic phenomena, including energy transformations, molecular interactions, elemental properties, weather patterns, tectonic activity, and the fundamental forces and principles underlying the physical nature of reality.
Practical application of scientific knowledge and engineering principles to solve real-world problems and develop innovative technologies. Encompasses all engineering disciplines, technology development, computer science, artificial intelligence, environmental sciences, agriculture, materials applications, energy systems, and industrial innovation. Bridges theoretical research with tangible solutions for infrastructure, manufacturing, computing, communications, transportation, construction, sustainable development, and emerging technologies that advance human capabilities, improve quality of life, and address societal challenges through scientific innovation and technological progress.
Study of the practice, culture, infrastructure, and social dimensions of science itself. Addresses how science is conducted, organized, communicated, and integrated into society. Encompasses research funding mechanisms, scientific publishing systems, peer review processes, academic ethics, science policy, research institutions, scientific collaboration networks, science education, career development, research programs, scientific methods, science communication, and the sociology of scientific discovery. Examines the human, institutional, and cultural aspects of scientific enterprise, knowledge production, and the translation of research into societal benefit.
Comprehensive study of the universe beyond Earth, encompassing celestial objects, cosmic phenomena, and space exploration. Includes astronomy, astrophysics, planetary science, cosmology, space physics, astrobiology, and space technology. Investigates stars, galaxies, planets, moons, asteroids, comets, black holes, nebulae, exoplanets, dark matter, dark energy, cosmic microwave background, stellar evolution, planetary formation, space weather, solar system dynamics, the search for extraterrestrial life, and humanity's efforts to explore, understand, and unlock the mysteries of the cosmos through observation, theory, and space missions.
Comprehensive examination of tools, techniques, methodologies, and approaches used across scientific disciplines to conduct research, collect data, and analyze results. Encompasses experimental procedures, analytical methods, measurement techniques, instrumentation, imaging technologies, spectroscopic methods, laboratory protocols, observational studies, statistical analysis, computational methods, data visualization, quality control, and methodological innovations. Addresses the practical techniques and theoretical frameworks enabling scientists to investigate phenomena, test hypotheses, gather evidence, ensure reproducibility, and generate reliable knowledge through systematic, rigorous investigation across all areas of scientific inquiry.
Study of abstract structures, patterns, quantities, relationships, and logical reasoning through pure and applied mathematical disciplines. Encompasses algebra, calculus, geometry, topology, number theory, analysis, discrete mathematics, mathematical logic, set theory, probability, statistics, and computational mathematics. Investigates mathematical structures, theorems, proofs, algorithms, functions, equations, and the rigorous logical frameworks underlying quantitative reasoning. Provides the foundational language and tools for all scientific fields, enabling precise description of natural phenomena, modeling of complex systems, and the development of technologies across physics, engineering, computer science, economics, and all quantitative sciences.
A team of researchers from Osaka University used machine learning to identify a highly effective boron-based catalyst for chemical transformations of amino acids and peptides. The new catalyst generates only water as a coproduct and promotes high-yield reactions with minimal environmental impact. By leveraging computational methods, th...
A new AI method developed by Swedish researchers can identify toxic substances based on their chemical structure, potentially replacing animal testing. The method has been shown to be more accurate and broadly applicable than existing computational tools, offering a promising alternative for environmental research and authorities.
Researchers integrated AiiDA with tomato to control battery cycling, allowing for automated experiments and data collection. The integration enables batch submission of protocols, provenance tracking, and analysis.
Researchers studied triphenylphosphine on graphite and discovered it moves with surprisingly little energy, jumping and rotating like a spacecraft. This insight holds potential for future nanotechnologies, including advanced materials and more efficient ways of making medicines.
A new statistical-modeling workflow can quickly identify molecular structures of products formed by chemical reactions, accelerating drug discovery and synthetic chemistry. The workflow also enables the analysis of unpurified reaction mixtures, reducing time spent on purification and characterization.
A research team from Doshisha University discovered a novel phenomenon for generating self-organized characteristic patterns through phase separation of polymer solutions in glass capillary tubes. They created uniform microdroplets containing DNA and medicines, which maintained their alignment for eight hours, offering insights into bi...
Elfi Kraka and colleagues develop a novel machine learning interatomic potential called ANI-1xnr that accurately simulates atomic-level interactions in various environments. The model has the potential to aid in understanding planetary care, drug interactions and exploring cosmic materials.
Researchers used generative AI to design a lead molecule for treating fibrosis, a biological process associated with aging. The compound, INS018_055, demonstrated significant efficacy in preclinical studies and showed promising results in clinical trials, accelerating drug discovery and providing new therapeutic options.
Researchers at Carnegie Mellon University have created a new machine learning model that can simulate reactive processes in diverse organic materials and conditions. The model, called ANI-1xnr, performs simulations with significantly less computing power and time than traditional quantum mechanics models.
Researchers at the University of Pittsburgh have developed a small-scale system that forms three-dimensional patterns, which serve as chemical fingerprints that allow chemicals in solutions to be identified. The system utilizes fluid flows and flexible posts coated with enzymes to generate distinct visual patterns.
Researchers used mass spectrometry imaging and single-cell metabolomics with deep learning to create 3D molecular maps of the brain, enabling a better understanding of chemical interactions within brain tissue. This breakthrough could help address currently intractable neurological diseases.
Scientists from IOCB Prague have developed a universal and accurate new computational method to predict how proteins interact with drugs. The SQM2.20 scoring function yields DFT-quality predictions in minutes, significantly accelerating drug discovery.
Researchers at UNSW Sydney have successfully encoded quantum information in four distinct ways using a single antimony atom. This breakthrough enables more flexibility in designing future quantum computing chips, with each method offering unique advantages and potential trade-offs.
Researchers at the University of Liverpool have discovered a new solid material that rapidly conducts lithium ions, replacing liquid electrolytes in current battery technology. The discovery provides a platform for optimising chemistry to enhance material properties.
The UK's first academic-industrial institute dedicated to chemistry & AI research will bring together leading researchers and industry partners. The hub aims to develop state-of-the-art AI tools for chemistry, addressing key societal needs like net zero emissions and global health.
Scientists at Linköping University have successfully developed molecular gears with controlled rotary motion, overcoming previous challenges of single bond rotation. This breakthrough paves the way for future applications in medical drug delivery and solar energy storage.
Researchers at Universiteit van Amsterdam developed an autonomous chemical synthesis robot with integrated AI, outperforming human chemists in terms of speed and accuracy. The 'RoboChem' system can perform various reactions while producing minimal waste and delivering results quickly.
Researchers have discovered that magnetostriction causes a magnetic phase transition in manganese oxide at 118K, leading to the switch of muon sites. The study uses advanced simulations and resolves a long-standing puzzle, shedding new light on antiferromagnetic oxides.
Insilico Medicine has discovered a novel PHD inhibitor for treating anemia using its AI-powered generative chemistry platform Chemistry42. The compound demonstrated favorable ADMET and PK profiles in animal models, showing promise for further investigations.
Researchers have developed a precise and efficient tool using 'single atom skeletal editing' to insert single carbon atoms into cyclic compounds, enabling ring size adjustment from five to six-membered rings. This approach opens up the way for designing and modifying complex molecular structures with potential industrial applications i...
Researchers have successfully transmitted a domino effect in redox reactions for the first time. The new mechanism involves a two-part molecule that undergoes structural changes upon oxidation, triggering further oxidation in neighboring groups. This discovery has potential applications in nanoscale computing and energy systems.
Researchers have developed a novel method to produce a selective anticancer precursor substance. The synthesis involves the reaction of metal-active oxygen species with nitrile, utilizing cost-effective metals at lower temperatures. This breakthrough opens up new possibilities in developing innovative drugs against cancer.
A new NSF-supported collaboration aims to improve liquid organic hydrogen carriers and use AI to identify novel approaches for a global renewable energy supply chain. The team is developing a new class of molecules, chemistries, and chemical processes to better store and transport green energy across the globe.
Scientists have developed a new, efficient ethanol catalyst made from copper nanoparticles, which is cheaper than platinum and could increase the potential of ethanol fuel cells. The catalyst was created through laser melting and shows great promise for improving ethanol oxidation.
A University at Buffalo-led research team has developed molecules that can transport chloride ions across cell membranes, increasing airway surface liquid and restoring normal mucus clearance in cystic fibrosis cells. The synthetic anion binders offer a new potential treatment for the chronic disease.
Researchers at IOCB Prague have described the causes of azulene's blue color and its unusual properties, which can help capture and utilize light energy. The team used a simple concept to explain the molecule's behavior, opening up new possibilities for organic chemistry.
By controlling the arrangement of multiple layers within crystals, researchers can tune the materials' optoelectronic properties and emit light of specific energies. This technique has significant implications for applications such as LEDs, solar cells, and lasers.
The workshop, under Prof. Rafael Bernardi and Prof. Emad Tajkhorshid's guidance, showcased expertise from NAMD and VMD developers, providing in-depth dives into molecular dynamics simulations and biomolecular visualization.
Researchers from Japan have solved a long-standing puzzle of porous soft materials, revealing the importance of elastic heterogeneity in tuning molecular adsorption/desorption properties. The study provides physicochemical insight into the origin of elastic heterogeneity within MOFs, with applications to imparting targeted properties.
Researchers from Hokkaido University developed a centralized, interactive platform to explore and analyze chemical reaction pathways. The Searching Chemical Action and Network (SCAN) platform utilizes AFIR calculations to provide an interactive reaction pathway map that can be searched and viewed.
A team of researchers developed a novel computational approach to identify allosteric sites in integrins, revealing previously inaccessible druggable pockets. This breakthrough has the potential to overcome limitations in integrin-targeting medication and open new avenues for drug discovery.
Scientists at POSTECH successfully grow two-dimensional molecular crystals, demonstrating control over exciton interactions. The findings could enable various applications in organic semiconductors and solar power generation.
Scientists conducted computational simulations to clarify the origin of life on Earth. The study suggests that chiral asymmetry may have originated in space through CP Lyman-α emission line, influencing the production of biological amino acids.
Researchers have developed a mononuclear iron complex that selectively and efficiently converts methane to methanol under mild conditions. The catalyst achieves high efficiency and selectivity due to a hydrophobic environment near the active iron center, trapping methane and releasing methanol.
Researchers from Osaka University developed an AI algorithm called FINDE that discovers and preserves the underlying conservation laws of real-world dynamical systems, not just superficial dynamics. FINDE allows for more accurate computer simulations and can reveal additional information about a system's structure.
The POSTECH team developed a multifunctional tip-enhanced spectroscopy that dynamically controls the physical properties of quasiparticles in 2D materials. This technology increases interlayer excitons' luminous efficiency by 9,000 times and modulates their energy.
Researchers at Colorado State University have created a synthetic molecule with an asymmetric oxygen atom that remains stable and nonreactive. This feat is significant because chiral molecules can have drastically different properties and are crucial in fields like drug discovery and materials engineering.
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.