Results 281 to 290 of about 1,038,801 (318)
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Dynamers: Dynamic Molecular and Supramolecular Polymers*
Australian Journal of Chemistry, 2005Dynamers 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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Phys. Chem. Chem. Phys., 2014
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Ashfold, M. N. R., Parker, D. H.
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Ashfold, M. N. R., Parker, D. H.
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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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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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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
2008Molecular simulation is a very powerful toolbox in modern molecular modeling, and enables us to follow and understand structure and dynamics with extreme detail--literally on scales where motion of individual atoms can be tracked. This chapter focuses on the two most commonly used methods, namely, energy minimization and molecular dynamics, that ...
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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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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 with Molecular Temperature
The Journal of Physical Chemistry A, 2004The difficulty in simulating a large number of large molecules lies in the enormous difference in time scale between translational and intramolecular motions. If a molecular dynamics simulation is to model an event of microsecond duration, a computation time step on the order of a femtosecond is still required, making the simulation virtually ...
Denis J. Phares, Arun R. Srinivasa
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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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