Articles tagged with Molecular Dynamics
Researchers can now run complex molecular dynamics simulations on desktop computers at much faster speeds than before, with a speedup of up to 100 times. The new open-source software, OpenMM, leverages GPU acceleration to accelerate applications beyond graphics processing.
Scientists at Argonne National Laboratory have developed techniques to create accurate movies of molecular movements, allowing for the direct observation of complex molecule motions in solution. This breakthrough enables researchers to test the accuracy of computer simulations and gain insights into molecular structure and behavior.
Researchers made a significant breakthrough in understanding the physics of translocation, showing that memory effects in polymeric molecules dominate their behavior. This discovery has major implications for drug delivery and gene therapy, as well as single-molecule characterization techniques.
Researchers from Lawrence Livermore National Laboratory and MIT have created a quantum molecular dynamics simulation of a shocked explosive, revealing its chemical decomposition and transformation into a semi-metallic state. The study provides new insights into the microscopic properties of explosives during detonation.
Researchers have found that C60 molecules exhibit a wide range of molecular motions on surfaces, including spinning and bouncing. The motion is influenced by temperature and intercage rattling, which governs the friction-related properties of the bucky balls.
Scientists at the University of Edinburgh have created a nanomachine that traps molecules as they move in a specific direction, powered by light. This breakthrough builds on previous work and could lead to lasers moving objects remotely using molecular force.
Scientists capture ultrafast molecular motion by visualizing vibration and rotation of a hydrogen molecule as a quantum mechanical wave packet. The image reveals the wave packet's collapse and revival over extremely short timescales.
Researchers at Max Planck Institute propose a biomimetic model system where molecular motors create spatial order in cytoskeletal filaments, defying basic physical principles. The model suggests that motor activity enhances the tendency for filaments to align and order, even in the presence of constant motion.
Brown University professors and USC colleagues find a molecule spinning at 270 trillion rotations per minute, annihilating friction. The phenomenon challenges old laws of physics, suggesting molecules can move energy without slowing down.
Researchers capture proton motion in molecules with unprecedented accuracy, allowing for better study and control of molecular behavior. The technique enables improved methods of molecular synthesis and nano-fabrication of new materials.
Researchers at the University of Illinois at Urbana-Champaign have developed a geometric cluster algorithm that accelerates simulations of complex fluids. The new method can efficiently capture the motions of particles of different sizes, resolving a long-standing challenge in fluid simulation.
Researchers at Illinois and Stanford have compared simulated and experimental protein folding dynamics, achieving good agreement. The study used a small protein with 23 amino acids, which can fold rapidly, and demonstrated the heterogeneous nature of the folding event.
A team of researchers from the University of Michigan has created an ultrafast X-ray switch, enabling them to study the movement of constituent atoms and obtain information about molecular dynamics. The technology could be used to probe complex systems like proteins and study shock waves in materials.
Researchers at Howard Hughes Medical Institute developed a new parallel focusing method to solve the Poisson-Boltzmann equation, enabling efficient simulation of complex biomolecules. This approach allows for high-resolution modeling of molecules like microtubules and ribosomes, providing insights into their collective properties and p...
Researchers at the University at Buffalo have developed a new method to study protein dynamics in transition states, shedding light on the structural changes during activation. This breakthrough could lead to new drug development and insights into conditions like congenital myasthenia syndrome.
Researchers developed a technique to follow electronic-structural rearrangements in molecules, enabling insights into molecular electronics and biological processes like vision and photosynthesis. This breakthrough uses femtosecond laser technology to distinguish atomic motions from electronic rearrangements.
Scientists have successfully demonstrated a technique to observe the dynamics of electrons as they move across the boundaries where metals and non-metals meet. The experiment showed that electrons can become delocalized, free to roam, before becoming localized and trapped in the interface.