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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 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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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 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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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
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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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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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Computing in Science & Engineering, 1999
Brittle objects fail because of cracks. But how and why do they move? The answers to these questions hide down at the atomic scale. Simple analytical models point to numerical simulations of brittle fracture that can be compared directly with laboratory experiments.
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Brittle objects fail because of cracks. But how and why do they move? The answers to these questions hide down at the atomic scale. Simple analytical models point to numerical simulations of brittle fracture that can be compared directly with laboratory experiments.
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Molecular Spectra and Molecular Dynamics
Nature, 1952Molecular Spectra and Molecular Structure 1: Spectra of Diatomic Molecules. By Gerhard Herzberg. Second edition. Pp. xv + 658. (New York: D. Van Nostrand Co., Inc.; London: Macmillan and Co., Ltd., 1950.) 9.75 dollars; 73s. 6d. net.
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