Results 261 to 270 of about 6,867,350 (304)

Molecular Dynamics of Acetylcholinesterase

Accounts of Chemical Research, 2002
Molecular dynamics simulations are leading to a deeper understanding of the activity of the enzyme acetylcholinesterase. Simulations have shown how breathing motions in the enzyme facilitate the displacement of substrate from the surface of the enzyme to the buried active site.
Shen, Tongye, Tai, Kaihsu, Henchman, Richard H., McCammon, J. Andrew   +3 more
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Molecular Dynamics

2012
Molecular dynamics (MD) simulation holds the promise of revealing the mechanisms of biological processes in their ultimate detail. It is carried out by computing the interaction forces acting on each atom and then propagating the velocities and positions of the atoms by numerical integration of Newton's equations of motion.
Xiaolin, Cheng, Ivaylo, Ivanov
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Multicomputer molecular dynamics

Future Generation Computer Systems, 1993
Abstract Molecular dynamics simulation is an important computational technique in the study of the liquid and solid states of matter. Molecular motions are treated explicitly by numerical integration of the equations of motion. This involves the calculation of inter-molecular interactions.
Paul J. Mitchell, D. Fincham
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Molecular dynamics of bacteriorhodopsin

Journal of Molecular Graphics and Modelling, 1997
A model of bacteriorhodopsin (bR), with a retinal chromophore attached, has been derived for a molecular dynamics simulation. A method for determining atomic coordinates of several ill-defined strands was developed using a structure prediction algorithm based on a sequential Kalman filter technique.
J A, Lupo, R, Pachter
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Dynamers: Dynamic Molecular and Supramolecular Polymers*

Australian Journal of Chemistry, 2005
Dynamers are defined as constitutional dynamic polymers, i.e. polymeric entities whose monomeric components are linked through reversible connections and have therefore the capacity to modify their constitution by exchange and reshuffling of their components.
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Molecular dynamics simulation

Computing in Science & Engineering, 1999
The article presents a discussion on molecular dynamics (MD) simulation. MD requires a description of the molecules and the forces that act between them; a well known example is the Lennard-Jones potential, in which spherical particles repel one another at close range but otherwise attract.
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Imaging molecular dynamics

Phys. Chem. Chem. Phys., 2014
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Ashfold, M. N. R., Parker, D. H.
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Molecular Dynamics of Gangliosides

2018
Computational methodologies have immense potential to delineate the dynamic conformations of glycoconjugates including gangliosides, thereby characterizing the conformational adaptability of their glycans upon interacting with various target proteins.
Takumi, Yamaguchi, Koichi, Kato
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Nonequilibrium Molecular Dynamics

Annual Review of Physical Chemistry, 1983
Abstract MOLECULAR DYNAMICS has been generalized in order to stimulate a variety of NONEQUILIBRIUM systems. This generalization has been achieved by adopting microscopic mechanical definitions of macroscopic thermodynamic and hydrodynamic variables, such as temperature and stress. Some of the problems already treated include rapid plastic deformation,
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Molecular dynamics on APE100

Computer Physics Communications, 1995
Abstract We have studied portability, efficiency and accuracy of a standard Molecular Dynamics simulation on the SIMD parallel computer APE100. Computing speed performance and physical system size range have been analyzed and compared with those of a conventional computer.
BARONE, Luciano Maria, Riccardo Simonazzi, TENENBAUM, Alexander   +2 more
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