Results 231 to 240 of about 788,359 (268)
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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 +2 more
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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 +2 more
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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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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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Nonequilibrium Molecular Dynamics
Annual Review of Physical Chemistry, 1983Abstract 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 of bacteriorhodopsin
Journal of Molecular Graphics and Modelling, 1997A 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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Dynamism in Molecular Chaperones
Journal of Molecular Biology, 2011John A. Carver ; http://www.journals.elsevier.com/journal-of-molecular-biology/
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Molecular Dynamics of Gangliosides
2018Computational 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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Molecular modelling and molecular dynamics of CFTR
Cellular and Molecular Life Sciences, 2016The cystic fibrosis transmembrane conductance regulator (CFTR) protein is a member of the ATP-binding cassette (ABC) transporter superfamily that functions as an ATP-gated channel. Considerable progress has been made over the last years in the understanding of the molecular basis of the CFTR functions, as well as dysfunctions causing the common genetic
Isabelle, Callebaut +3 more
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Molecular dynamics simulations of structure and dynamics of organic molecular crystals
Physical Chemistry Chemical Physics, 2010A set of model compounds covering a range of polarity and flexibility have been simulated using GAFF, CHARMM22, OPLS and MM3 force fields to examine how well classical molecular dynamics simulations can reproduce structural and dynamic aspects of organic molecular crystals.
Alexandra, Nemkevich +3 more
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Las Palmeras Molecular Dynamics: A flexible and modular molecular dynamics code
Computer Physics Communications, 2010zbMATH Open Web Interface contents unavailable due to conflicting licenses.
Sergio M. Davis +3 more
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2007
Molecular system possesses two main characteristics that seem to be applicable for the contrary goals of proximity and diversity in multiobjective optimization, namely the converging pressure in potential fields as dictated by the Maxwell-Boltzmann distribution and the inherent drift to a homogenous and uniform equilibrium with maximum entropy, even ...
Swee Chiang Chiam +2 more
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Molecular system possesses two main characteristics that seem to be applicable for the contrary goals of proximity and diversity in multiobjective optimization, namely the converging pressure in potential fields as dictated by the Maxwell-Boltzmann distribution and the inherent drift to a homogenous and uniform equilibrium with maximum entropy, even ...
Swee Chiang Chiam +2 more
openaire +1 more source