Articles tagged with Molecular Dynamics
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...
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.
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.
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 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.
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.
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.
Researchers observed the breaking of carbon nanotube fibers due to molecular slippage, which reduces their strength. Electron irradiation enhances CNT bundles' strength by forming stronger bonds between molecules.
The 62nd Hands-On Workshop on Computational Biophysics at Auburn University features the new VMD 2.0, providing a unique platform for researchers to master latest computational biophysics techniques. Participants will learn hands-on with GPU-resident NAMD 3 and state-of-the-art software.
Scientists observe direct interactions between molecular rotations and electronic structures for the first time, shedding light on chemical reaction mechanisms. The study finds that Coriolis coupling, a previously unknown process, plays a dominant role in bond cleavage, lasting several hundred femtoseconds.
A Korean research team has successfully observed living organoids in real time at a high resolution using holotomography. The technology allows for long-term observation of dynamic changes and precise analysis of organoid responses to drug treatments.
Researchers at the University of Münster deciphered the structure of α-latrotoxin, a potent neurotoxin that interferes with nervous system transmission. The toxin forms calcium-permeable membrane pores, inducing muscle contractions and spasms.
A research team proposed a novel approach to simulate nonadiabatic dynamics of molecules at metal surfaces. The simulation strategy accurately captured the complex energy transfer processes in experiments, revealing different pathways for high and low initial vibrational states.
Researchers discovered nanoscale silver can autonomously repair itself from structural damages like nanopores and nanocracks at room temperature and below. This ability is attributed to Ag atoms' surface-mediated self-diffusion driven by chemical potential imbalance.
Researchers developed MUSCLE, a method that combines single-molecule fluorescence microscopy with next-generation sequencing to profile complex biological processes. The technique enables simultaneous observation of vast arrays of samples, uncovering general trends and dynamic signatures.
Researchers at Ohio State University have made the first direct observation of incredibly small time delays in a molecule's electron activity when exposed to X-rays. This breakthrough reveals complex interactions between electrons and other particles, shedding light on intricate molecular dynamics.
Researchers at Michigan State University characterized how fungi restructure their cell walls to thwart current antifungal medications. The study found that fungi enhance their survival odds by making specific changes to the structure and organization of the components in their cell walls, rendering existing drugs ineffective.
Researchers have observed symmetry-breaking dynamics in ionized CO₂ dimers, leading to the formation of CO₃ moieties. This phenomenon has significant implications for atmospheric chemistry and astrochemistry, providing new insights into molecular behavior under extreme conditions.
Scientists from Japan have discovered a new type of ice, known as ice 0, which can cause water droplets to freeze near their surface rather than at their core. This discovery resolves a debate about the formation of ice and has significant implications for climate studies and food sciences.
The study demonstrates significant advancements in stability and functionality of ssDNA-SWCNT complexes, with high-affinity sequences showing superior binding strength. The findings also reveal notable improvements in resistance to enzymatic degradation, making these complexes suitable for long-term biological applications.