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Hace 3 días · In computational chemistry, molecular physics, and physical chemistry, the Lennard-Jones potential (also termed the LJ potential or 12-6 potential; named for John Lennard-Jones) is an intermolecular pair potential.
Hace 2 días · In 1884, Lord Kelvin led a master class on "Molecular Dynamics and the Wave Theory of Light" at Johns Hopkins University. Kelvin referred to the acoustic wave equation describing sound as waves of pressure in air and attempted to describe also an electromagnetic wave equation , presuming a luminiferous aether susceptible to vibration.
Hace 5 días · The rotational dynamics of a molecule is sensitive to neighboring atoms or molecules, which can be used to probe the intermolecular interactions in the gas phase. Here, we real-time track the ...
Hace 4 días · Testing nanomaterials using molecular dynamics optimizes nano characteristics for therapeutic purposes by testing different environment conditions, nanomaterial shape fabrications, nanomaterial surface properties, etc. without the need for in vivo experimentation.
Hace 5 días · Typically, simulating a biomolecular system involves modeling the interactions between thousands of atoms over more than 1012 steps, a task that remains computationally demanding even for modern high-performance computers with hundreds of CPUs.
Hace 5 días · A Molecular Dynamics (MD) simulation is a computer simulation of Newton's Laws for a collection of particles. The -th particle at initial position with velocity moves according to Newton's Law: where is the mass of particle , is the force on particle , is the force on particle from particle , and is the sum of all external forces.
Hace 5 días · The PE brushes and brush-supported water molecules and counterions (chloride ions) are first described using all-atom molecular dynamics (MD) simulations.
