molecular dynamics


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molecular dynamics

[mə′lek·yə·lər di′nam·iks]
(physical chemistry)
A branch of physical chemistry concerned with molecular mechanisms of the elementary physical and chemical processes that control rates of reaction.
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Molecular dynamics simulations were performed using the closed configuration structure of LIPSBS (PDB Code 3AUK).
Molecular dynamics is a technique that uses computers to solve the classical equations of motion for a system comprising of atoms or molecules.
These technologies enable robust and easily managed liquid solder droplet simulations by treating them as aggregationsof particles, which represents a part of solder, within the molecular dynamics method, which is difficult to simulate using the meshing method due to high calculation costs and modeling skills.
Simulation time has been dramatically reduced by an embedded "MD Engine(R)," a dedicated computation board for high-speed computation of nonbonded interactions such as coulomb force and intermolecular force that account for more than 99% in many cases of molecular dynamics simulation.
The main advantage of the molecular dynamics method--its ability" to provide information about dynamical processes--is also its main limitation," said Erik Luijten, a professor of materials science and engineering at the University of Illinois.
In the domain decomposition molecular dynamics cycle (subroutine CYCLE), we now have, on each processor,
Ab Initio Molecular Dynamics On The Phenylcarbene Rearrangement.
Molecular dynamics (MD) simulations attempt to describe the dynamics of a system with atomic-level detail across long time scales.
Advanced quantum simulation employed in first principles molecular dynamics codes to model the physical and chemical properties of matter with great accuracy.
The fundamentals of transport properties were developed in chemical engineering for simple gases and liquids, based on molecular dynamics and thermodynamics.
The backing by PEB and the track record of CEO and President Jay Flatley, formerly of Molecular Dynamics, could give this company a better chance than other genetic technology start-ups.
A MODEL FOR THE HUMAN ANDROGEN RECEPTOR LIGAND BINDING DOMAIN USING MOLECULAR DYNAMICS SIMULATIONS.

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