Articles tagged with Molecular Dynamics
Researchers developed a continuum model to describe the terahertz dielectric response of glasses, revealing the role of transverse shear dynamics in absorption. The model accurately reproduced experimentally measured data, providing a new framework for designing glass materials with low permittivity and low dielectric loss.
Supercomputer simulations reveal the high-confidence structure of kinesin's neck region, which interacts with the microtubule track to bias stepping trajectory. The study provides a vital foundation for understanding cellular transport, with future studies aiming to refine the structural framework.
Researchers have created the first comprehensive atlas of DNA's physical properties, revealing how its sequence influences genome regulation and evolution. The study analyzed 2,080 unique DNA fragments and found that certain sequences can preserve physical properties necessary for DNA function, potentially influencing genome evolution.
The Skala AI model, developed by Microsoft Research AI for Science, is now available through the CP2K software ecosystem. CASUS and Microsoft Research collaborated to integrate Skala into CP2K, enabling more accurate quantum mechanical simulations of larger molecular systems. The collaboration aims to improve the accuracy and efficienc...
Researchers discovered that lithium ions move through cooperative rearrangement of 'ion cages' formed by surrounding anions, not the previously proposed paddle-wheel mechanism. This finding provides new guidelines for designing safe and high-performance solid electrolytes.
Tosyl groups act as a form of molecular code, enabling pseudorotaxane-like geometries and biased macrocyclization reactions. The number of tosyl units determines higher-order assembly behavior, including ring closure and polymeric chain formation.
A research team used a simple physical model to connect sublattice melting with cooperative and spatially heterogeneous ion transport, revealing a fundamental mechanism behind superionic conduction. The findings offer a unified explanation for this phenomenon, which could guide the design of next-generation solid-state batteries.
Researchers at The University of Osaka used AI to evaluate characterization frameworks for molecular order in liquid water. They found that machine learning models can accurately capture key structural information, shedding light on the relationship between structural fluctuations and thermodynamic states of water.
Scientists at the Simons Foundation's Flatiron Institute developed a new method that enables faster simulations of molecular behavior without sacrificing accuracy. The breakthrough could significantly reduce time and energy demands for simulations, impacting fields such as material design and drug interactions.
Computational studies reveal that the tetrahedral order of water molecules collapses at the contact line during complete wetting, leading to a change in line tension. This discovery provides a new design principle for controlling interfacial mechanics and wetting in inorganic and biological systems.
MD4SB integrates molecular dynamics tools into three European Research Infrastructures, enabling researchers to share and reuse data, and accelerate drug discovery. The project also involves pharmaceutical companies like Almirall and Sanofi.
A team of scientists developed a chlorophyll-based supramolecular polymer that can gradually evolve from nonhelical fibers into well-defined helical structures. The transformation occurs cooperatively and is driven by small energy differences between stable arrangements, offering a blueprint for designing dynamic helical structures.
A recent study reveals that linker histone H1 binds to nucleosomes and creates a dynamic, flexible network that condenses chromatin. This new understanding suggests that chromatin behaves like a liquid-like 'glue' rather than a rigid structure.
Researchers investigated the binding thermodynamics of doxepin geometric isomers to the histamine H1 receptor, revealing differences in enthalpy and entropy contributions. The study highlights the importance of considering conformational constraints in designing ligands with optimized thermodynamic properties.
Researchers used molecular dynamics simulations to study how organic molecules move with supercritical water inside carbon nanotubes. Aromatic compounds significantly slowed down their own motion and surrounding water, while alkanes moved relatively freely. Temperature played a key role in overcoming transport limitations.
Researchers at ISTA have successfully used electric charge to separate levitated particles, overcoming a fundamental limitation of acoustic levitation. This breakthrough enables the formation of stable, controlled structures from small building blocks, with potential applications in materials science, robotics, and microengineering.
Researchers from two Max Planck Institutes directly observe the strong reshaping of C60 molecules by laser fields using x-ray camera. At low intensities, the molecule expands before fragmentation sets in, while at high intensities, fast expansion and removal of outer valence electrons occur.
A study reveals how thermophilic bacterial communities remodel their molecular machinery to withstand temperatures up to 87 °C. Heat shock proteins orchestrate a coordinated defense system to stabilize essential enzymes, providing a molecular-level explanation for microbial heat tolerance.
Stefano Baroni, a renowned physicist, has been awarded the 2026 Aneesur Rahman Prize for his pioneering work in first-principles methods and open-source software development. His research has significantly advanced our understanding of material properties and paved the way for cutting-edge technologies.
Scientists at The University of Osaka developed a polymeric adhesive that can be reused repeatedly by introducing reversible bonds into the interface. This technology could improve manufacturing yield, reduce costs and minimize waste.
A research team has discovered the structural origins of mechanical softness in amorphous materials like glass, attributing it to hierarchical ring structures that coexist with medium-range order and local disorder. This finding will accelerate the design of flexible and strong amorphous solids.
Researchers used AI to analyze protein complexes, discovering catch-bonds 'switch on' almost immediately after force is applied. This finding has implications for understanding bacterial attachment, tissue resilience and developing new biomaterials.
Researchers at Pohang University of Science & Technology have successfully synthesized Prussian Blue with an octahedral morphology by using a specialized solvent. The new crystal shape enhances electrochemical reactivity and stable performance in sodium-ion hybrid capacitors.
Researchers at Rice University have found that bending atomically thin layers of materials like molybdenum ditelluride creates a unique spin texture called persistent spin helix, which preserves spin state even in scattering collisions. This discovery could lead to the development of ultracompact, energy-efficient electronic devices.
Researchers developed a hybrid approach combining molecular dynamics simulations and Helfrich theory to evaluate bending rigidities of graphene nanosheets with lattice defects. The study reveals insights for designing novel materials with tailored mechanical properties.
A novel AI-based approach identifies a distinct physicochemical signature near the cleavage site of gamma-secretase substrates, revealing dynamic properties essential for molecular recognition. The study highlights the potential of this methodology to improve understanding of gamma-secretase's role in diseases and aid drug development.
The study identifies hierarchical structures and complex interlayer interactions in trilayer graphene systems, offering a promising new solid-state platform for programmable quantum devices. Researchers develop a 'structural phase diagram' to guide future design of quantum materials using multi-moiré lattices.
A research team at IOCB Prague has discovered a previously unknown phenomenon where a liquid transitions between metallic and nonmetallic states without settling in either. The study proposes a new hypothesis: ultrafast switching between the two phases on a timescale of tens of femtoseconds.
Researchers using multi-omics tools analyze blood-derived immune cells to chart disease heterogeneity in unprecedented detail. This approach enables exploration of pre-existing immune states shaped by past infections, environmental exposures, and genetic predisposition.
Circadian clocks demonstrate advanced noise-filtering capabilities, adapting to environmental fluctuations while maintaining accuracy. The study highlights the remarkable ability of biological clocks to selectively filter meaningful environmental cues.
Researchers have achieved a breakthrough in enhancing exciton transport in organic molecular crystals via light irradiation. The diffusion coefficient increased by three orders of magnitude and the diffusion length extended from below 50 nm to nearly 1 µm.
Researchers developed a new viscoelastic model of enzymes, elucidating the intertwined effects of elastic forces and friction forces on enzyme function. This breakthrough allows proteins to be perceived as soft robots or programmable active matter, revolutionizing our understanding of enzymatic catalysis.
Researchers developed a hybrid electrolyte combining potassium trifluoromethanesulfonate with EMIMNTf₂ to reduce water evaporation and suppress side reactions. The resulting electrolyte exhibits high electrochemical stability and reliable operation in extreme temperatures.
Researchers visualized the dynamic shuttling of α-CD rings along a PEG chain in real time, revealing localized structural changes. The study introduces a new method for analyzing supramolecular polymers and could pave the way for energy-efficient molecular motors.
The TTUHSC Graduate School of Biomedical Sciences hosted the 37th Student Research Week, showcasing student researchers' work and presentations from distinguished national speakers. The event featured an increase in abstract submissions and lightning talk sessions.
Researchers at Lancaster University are developing high-performance memory devices using self-assembled molecular technology to overcome the von Neumann bottleneck in computing. The Memristive Organometallic Devices (MemOD) project aims to deliver faster, more stable, and energy-efficient AI hardware.
Researchers have developed an AI method to illuminate nanoparticle behavior, revealing key dynamics and instabilities. The technique combines electron microscopy with AI to capture atomic-level structural changes at unprecedented time resolution.
Researchers have developed a COF-based porous liquid that can dynamically adjust its pore size in response to pressure change, significantly enhancing CO2 capture and catalytic conversion. This innovative material boasts a 24-fold higher efficiency for the reaction of CO₂ with propylene oxide compared to conventional methods.
Researchers at Institute of Science Tokyo designed a protein cage system that can control and visualize orientational changes in aromatic side chains through strategic binding of fluorescent ligands. This approach enables precise control over protein dynamics while enhancing fluorescence properties, with potential applications in biomo...
A deep learning model, CGMformer, leverages large-scale continuous glucose monitoring (CGM) data to extract individual glucose dynamics. The model captures a continuous picture of glucose fluctuations, identifying patterns that may indicate early metabolic dysfunction.
Camille Bilodeau's project uses AI and molecular simulations to design peptide-covered surfaces for targeted applications, including new medicines, water desalination, and semiconductor manufacturing. Her research group aims to develop a rapid predictive tool to understand surface-water interactions of tethered peptides.
The study reveals three distinct phases: liquid, solid, and plastic ice, with the latter exhibiting picosecond rotational motion. The implementation of state-of-the-art spectrometers and sample environments enabled the first experimental observation of plastic ice VII at high temperatures and pressures.
The researchers are developing high-performance Monte Carlo software to support computational materials design. The goal is to enable rigorous multi-scale simulations, allowing for the simulation of larger scale and fidelity than possible with current software.
A new theoretical approach, quantum-classical mechanics, reconciles the Franck-Condon principle and standard quantum mechanics. Electron chaos provokes dozy chaos in nuclei, leading to a new structural configuration consistent with electron charge distribution.
Researchers at Queen Mary University of London uncover new insights into cordierite's unusual ability to resist changes in size despite significant temperature fluctuations. The team's simulations accurately reproduced experimental data, providing a comprehensive explanation for the material's behaviour at both low and high temperatures.
A study published in Nature Materials reveals that cooperative particle rearrangements influence structural order and dynamic behavior in glass-forming liquids. The researchers identified a key process called T1, which maintains local order and leads to super-Arrhenius behavior.
Researchers at Ulsan National Institute of Science and Technology developed foldable molecular paths using zeolitic imidazolate frameworks, which can adjust size, shape, and alignment in response to temperature, pressure, and gas interactions. This technology has potential applications in creating filters that adapt to capture harmful ...
These materials integrate liquids within solid frameworks at the mesoscale, driven by competitive interfacial interactions. They demonstrate dynamic responsiveness leveraging force, heat, light, electricity, magnetism, and sound, and exhibit practical functionalities including anti-fouling and multiphase flow control.
Researchers at Rice University have developed a programmable quantum system capable of independently controlling key factors in electron transfer. This breakthrough paves the way for novel insights into light-harvesting systems and molecular devices.
Researchers have created a molecular flipbook to study the ultrafast movement of ribosomes inside cells. Using high-resolution template matching, they detected 41 different conformational states of ribosomes, providing new insights into protein synthesis.
Research team at the University of Basel uncovers new mechanisms in blood vessel formation, highlighting the critical role of dynamic forces and protein regulation. The study reveals that contraction forces enable continuous vascular lumen formation, while Rasip1 plays a key role in initial steps of lumen formation.
A new simulation method has been introduced to investigate the Earth's core, revealing significant effects of magnetism on material properties. The approach combines molecular dynamics and spin dynamics, using machine learning to determine force fields with high precision.
A team of researchers at TIFR Hyderabad has devised a strategy to enhance control over the separation of chemical isomers using a nanoporous metal-organic framework. This approach enables fine-tuning of molecular interactions and diffusion processes, allowing for more efficient and sustainable separation methods.
Researchers Navdeep Rana and Ramin Golestanian investigated non-reciprocal interaction and defect formation in active systems, finding well-ordered wave patterns emerge when non-reciprocity exceeds a certain level. This property opens avenues for applications of non-reciprocal active matter systems.
Researchers develop a computational method to determine the crystal structures of multiphase materials directly from powder X-ray diffraction patterns. This approach can analyze existing experimental data that was previously difficult to decipher, leading to potential discoveries of new material phases.
Ultramicro iontronics enables dynamic tracking of cerebral chloride regulation in real-time. The technology uses ions as signal carriers, representing a novel human-machine interface, and demonstrates the regulatory role of potassium-chloride cotransporter 2 on chloride concentration in brain tissue.
Researchers developed a novel cyclic molecule that selectively traps phosphate species through multi-point hydrogen bonding in harmony with water molecules. The findings provide guidelines to design new cyclic molecules for aqueous environments, significant for materials development.
Scientists visualized the ultrafast dynamics of molecule dissociation using a new analytical method at BESSY II. The results show that lighter atom groups are ejected first, followed by heavier fragments. This process unfolds rapidly, similar to a 'molecular catapult' effect.
A team of researchers developed a new technique combining methods to simulate molecules, achieving accuracy and efficiency on the Frontier exascale supercomputer. They broke records with simulations of over one million electrons and scaled their algorithm to an EFlop/s processing quintillion calculations per second.
A new PACT system offers rapid imaging of living organisms, enabling the tracking of whole-body dynamics and disease progression. The system achieves spatial resolution of approximately 212 micrometers and enables the visualization of oxygen saturation across complex biological systems.