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Interactions of chlorpromazine with phospholipid monolayers: Effects of the ionization state of the drug
(Elsevier Science BvAmsterdamHolanda, 2007)
Ab initio molecular dynamics description of proton transfer at water-tricalcium silicate interface
(2020-10-01)
For the first time, an ab initio molecular dynamics simulation was performed to describe the C3S/water interface. The simulation shows that oxides with favorable environment are protonated at first, creating very stable ...
A Method for Detection of Water Permeation Events in Molecular Dynamics Simulations of Lipid Bilayers
(2022-06-01)
The cell membrane is one of the most important structures of life. Understanding its functioning is essential for several human knowledge areas, mainly how it controls the efflux of substances between the cytoplasm and the ...
Molecular modeling studies demonstrate key mutations that could affect the ligand recognition by influenza AH1N1 neuraminidase
(Springer, 2015)
The goal of this study was to identify neuraminidase (NA) residue mutants from human influenza AH1N1 using sequences from 1918 to 2012. Multiple alignment studies of complete NA sequences (5732) were performed. Subsequently, ...
Dynamics of a collapsing and exploding Bose-Einstein condensed vortex state
(2002-10-01)
The dynamics of small repulsive Bose-Einstein condensed vortex states of 85Rb atoms in a cylindrical traps with low angular momentum was studied. The time-dependent mean-field Gross-Pitaevskii equation was used for the ...
Dynamics of a collapsing and exploding Bose-Einstein condensed vortex state
(2002-10-01)
The dynamics of small repulsive Bose-Einstein condensed vortex states of 85Rb atoms in a cylindrical traps with low angular momentum was studied. The time-dependent mean-field Gross-Pitaevskii equation was used for the ...
Molecular Dynamics Simulations Identify Time Scale of Conformational Changes Responsible for Conformational Selection in Molecular Recognition of HIV-1 Transactivation Responsive RNA
(American Chemical Society, 2014-10)
The HIV-1 Tat protein and several small molecules bind to HIV-1 transactivation responsive RNA (TAR) by selecting sparsely populated but pre-existing conformations. Thus, a complete characterization of TAR conformational ...