Articles tagged with Molecular Mechanics
Researchers have created a new AI model that can simulate molecules under extreme conditions, allowing for reliable discoveries in fields like drug development and sustainable chemistry. The model's stability opens up new opportunities for simulations in areas where long-term accuracy is essential.
Researchers have developed stable boron-fluorine compounds that enable the modification of complex molecules without breaking down medicines. These new compounds make it possible to increase the effect or reduce side effects of drugs at a late stage, reducing waste and improving resource efficiency.
Researchers propose a new design principle for QM/MM simulations, enabling the objective and automatic determination of the quantum-mechanical region based on electronic-state changes. This approach addresses long-standing challenges in multiscale molecular simulations, demonstrating consistent applicability across different systems.
Researchers uncover a key ion channel, TRPM4, that regulates intestinal fluid balance and identify a new druggable site. This discovery provides a blueprint for designing targeted treatments for gastrointestinal disorders.
A University of Houston chemist has received a nearly $2M grant to develop molecular blueprints for controlling how molecules change shape and reactivity upon absorbing light. This research could lead to breakthroughs in storing and using chemical energy, as well as designing materials that change when exposed to light.
Scientists have discovered a shape-shifting molecular valve in PANX1, a cellular gate that controls the flow of chemical messages. Researchers found that a common antimalarial drug can enhance or inhibit this gate's activity, paving the way for precision therapies.
Researchers at UCLA have developed a new method for creating thorium-based nuclear clocks using an electroplating technique. This breakthrough could lead to smaller, more efficient nuclear clocks that can be used in navigation systems, including satellite-free navigation and submarine navigation.
A new study from Aarhus University reveals microscopic pores in brain cells formed by toxic α-synuclein oligomers, which constantly open and close like tiny revolving doors. This dynamic behavior may help explain why brain cells don't die immediately, but further research is needed to replicate the findings in biological tissue.
Researchers from Delft University of Technology have successfully measured the nuclear spin of an on-surface atom in real time, achieving 'single-shot readout'. This breakthrough enables control over the magnetic nucleus and opens up possibilities for quantum sensing at the atomic scale.
Researchers developed AshPhos, a ligand that facilitates the formation of carbon-nitrogen bonds using inexpensive materials. The tool has potential applications in pharmaceuticals, nanomaterials, and degrading PFAS pollutants.
Researchers reaffirm collective bond theory, demonstrating its stability through computational tools. The LiCF3 molecule's unique arrangement challenges traditional understanding of chemical bonds.
Researchers developed chlorophyll-based structures with controlled hierarchical stacking, mimicking natural photosynthetic systems. The study demonstrates the potential for creating materials that surpass natural capabilities in efficiency and adaptability.
Researchers have created a more efficient light-driven molecular motor, which can be used for various applications such as controlling molecular self-assembly and creating chiral dopants in liquid crystals. The new design also enables the motor to work more efficiently in medical applications due to its longer wavelength absorption.
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.
Researchers at Xi'an Jiaotong-Liverpool University have developed a sensitive and robust pH sensor that can detect pH variation in just a few microliters of samples. The new sensor uses novel materials and methods to overcome the current method's limitations, which are not sensitive enough or fragile for commercial-scale use.
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.
A recent study by Tokyo Tech researchers explores the structure and electron transport properties of molecular junctions. The findings reveal three distinct structures at the junction, corresponding to high- and low-conductivity states, which hold promise for designing novel electronic devices with unique properties.
Kolomeisky aims to develop analytical models that quantify the role of heterogeneity in chemical and biological processes. He plans to explore its impact on catalytic reactions, antimicrobial peptides and early cancer development.
The study investigates the atomic flow behavior during joint formation, exploring processing time, temperature, and stress distribution on nanojoints. The results reveal that local stress and capillary interactions significantly impact joint quality, leading to advances in industrial applications of Ag nanowire interconnect networks.
Researchers at the University of Missouri have designed a soft and breathable material that can be worn on the skin without causing discomfort. The material, made from liquid-metal elastomer composite, has integrated antibacterial and antiviral properties to prevent the formation of harmful pathogens.
Researchers developed new spiro-pyrazolo quinazoline derivatives with reduced bee toxicity without compromising insecticidal activity. The compounds showed promising results, including one compound with an LD50 value three to four orders of magnitude lower than fipronil.
New research from Washington University in St. Louis shows significant pH differences within nanopores, impacting engineering processes like clean-water generation and decarbonization technologies. Understanding these findings can improve predictions and system performance.
Researchers developed a mathematical model to predict the efficiency of nanoparticle delivery into cells, particularly in stem cells. They found that nanoparticles become trapped in bubble-like vesicles, preventing them from reaching their targets.
Researchers have identified a new mechanism involving the oxidation of cysteines in titin protein that modulates cardiac stiffness and dynamics. This discovery sheds light on how the heart adapts to various situations and responds to oxidative balance disorders.
A team of scientists successfully constructed a supramolecular rotor inside a hollow cube-shaped zinc(II)-metallated porphyrinic cage (Zn-PB) molecule. The addition of a chemical stimulant initiates both rotary and tumbling motions, controlled by external stimuli.
Scientists at the University of Missouri study photodissociation reactions on the quantum level, revealing strong quantum effects that challenge classical 'billiard-ball' models. The research could lead to a better understanding of atmospheric chemistry and develop new theoretical frameworks.
Michigan Tech researchers developed a model to calculate how particular chemicals break down in surface water using singlet oxygen, which degrades contaminants and helps protect our waterways. The study's findings can aid environmental engineers and scientists in estimating half-lives of chemicals and predicting their degradation rates.
Researchers at Nara Institute of Science and Technology have developed a means to visualize snapshots of ultrasmall gear trains in action. They created molecular cogwheels with tailored electronic properties using scanning tunneling microscopy images.
Researchers have improved the bonding in mechanically linked molecules by developing a method to increase the association constant of host-guest interactions, allowing for longer self-assembled chains. By utilizing hydrogen bonding instead of covalent chemistry, they were able to overcome the difficulty of creating rigid macrocycles.
Researchers at Virginia Tech have developed a new cryptand compound that forms stronger non-covalent bonds than traditional host crown ethers. The improved association constants enhance the recognition and attraction between host and guest molecules, paving the way for potential applications in medicine.
The researchers in Gibson's lab studied the attractive forces between the rings and rods using x-ray crystallography to understand how they self-assemble into pseudorotaxanes. By connecting molecular entities to polymer chains, the team creates materials with improved properties and low-temperature processing capabilities.