Πλοήγηση ανά Θέμα "COMPUTER-SIMULATION"
Αποτελέσματα 1-5 από 5
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Conformational analysis of two novel cytotoxic C2-substituted pyrrolo 2,3-f quinolines in aqueous media, organic solvents, membrane bilayers and at the putative active site
(2012)We have performed: (i) conformational analysis of two novel cytotoxic C2-substituted pyrrolo[2,3-f]quinolines Se and 5g in deuterated dimethylsulfoxide (DMSO-d(6)) utilizing NOE results from NMR spectroscopy; (ii) molecular ... -
Molecular dynamics simulation of the atomic structure of a NiO tilt grain boundary at high temperature
(2000)The detailed atomic structure of the Sigma 5(310)[001] tilt grain boundary is still the subject of controversy since the structures deduced from high-resolution electron microscopy (HREM) experiments differ from those ... -
Molecular dynamics simulation study of Ni2+ adatom diffusion on the NiO (001) surface
(2001)Using molecular dynamics simulations we studied the cation adatom diffusion on the NiO(001) surface. We found that there are two equilibrium adatom positions: one over an oxygen ion, that is raised by as much as 30% at ... -
MRISIMUL: A GPU-Based Parallel Approach to MRI Simulations
(2014)A new step-by-step comprehensive MR physics simulator (MRISIMUL) of the Bloch equations is presented. The aim was to develop a magnetic resonance imaging (MRI) simulator that makes no assumptions with respect to the ... -
Vibrational properties of a Sigma 5(310) 001 NiO grain boundary: a local analysis by molecular dynamics simulation
(2002)Using molecular dynamics and a rigid ion potential we studied the vibrational properties of a Sigma5(310)[001] tilt grain boundary in NiO. We calculated the local density of states and the mean square displacement (MSD) ...