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.
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.