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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We first introduce constraint molecular dynamics for system with [N.sub.c] constraints, and then we construct two-dimensional potential energy surfaces (PESs) for Stilbene molecule.
The outputs from AutoDock and molecular dynamics simulation studies as well as images were generated with PyMol [25].
Molecular dynamics simulation of phospholipid molecules was able to provide an overview of the mechanism of the aggregation process and the relationship between aggregate structure and the total energy of the system.
Table 1: H-bond occupancy for key residues of PP2A protein with trichosanatine and squamosamide overall 5000 ps of molecular dynamics simulation.
Young's modulus of the silicon nanobeam is studied by molecular dynamics. Since the dimensions of the silicon nanobeams are so small that the surface effects cannot be ignored.
For the first time ever, this research will use molecular dynamics to design artificial antibody drugs, by simulating the interactions between antigens (proteins), which are part of a cancer cell, and antibodies (proteins).
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.
Tokyo, Japan, Nov 30, 2005 - (JCN) - NEC announced on November 29 that it has launched the Express5800/MD Server, its proprietary server for molecular dynamics simulations for drug discovery.
But Nicholson says metabolomics can be regarded as a subset of metabonomics--the latter, he says, covers classifying samples, understanding biochemical mechanisms, identifying biomarkers, quantitatively analyzing concentrations and fluxes, and probing molecular dynamics and interactions.
But the two main techniques for dais type of liquids simulation--the molecular dynamics technique and the Monte Carlo method--have limitations, according to the researchers who developed the geometric cluster algorithm.
In structure, a DPD algorithm looks much like molecular dynamics (MD), where atomistic particles move according to Newton's laws.
Controlled by algorithms used in the simulations of molecular dynamics, the words appear, evolve in space, collide, self-destruct, gather, or mask themselves and then disappear, in recurrent cycles: For instance, in Peoples (all works 2003), the words gradually form silhouettes that are more or less identifiable as human; in Lines, sentences with gaps in them shift laterally, following the joints of a brick wall, while words slip diagonally from the top and at times stop in order to complete a sentence.

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