Exploració per tema "atoms"
Ara es mostren els items 1-4 de 4
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Ligand binding mechanism in steroid receptors; from conserved plasticity to differential evolutionary constraints
(Elsevier, 2015-12-01)
Article
Accés obertSteroid receptor drugs have been available for more than half a century, but details 24 of the ligand binding mechanism has remained elusive. We solved X-ray structures of 25 the glucocorticoid and mineralocorticoid receptors ... -
Quantum correlations and spatial localization in one-dimensional ultracold bosonic mixtures
(2014-10-07)
Article
Accés obertWe present the complete phase diagram for one-dimensional binary mixtures of bosonic ultracold atomic gases in a harmonic trap. We obtain exact results with direct numerical diagonalization for a small number of atoms, ... -
SIESTA-PEXSI: Massively parallel method for efficient and accurate ab initio materials simulation
(IOP Publishing, 2014-06-10)
Article
Accés obertWe describe a scheme for efficient large-scale electronic-structure calculations based on the combination of the pole expansion and selected inversion (PEXSI) technique with the SIESTA method, which uses numerical atomic ... -
Visualization of multiple molecular simulation paths
(Universitat Politècnica de Catalunya, 2019-06-27)
Projecte Final de Màster Oficial
Accés obertMolecular Dynamics (MD) is a computer simulation method that studies the physical movements of atoms and molecules. For a simulation to be stable it requires little time steps, and each time step needs a substantial ...
