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Is the problem of molecular structure just the quantum measurement problem?
(Springer, 2021-05)
In arecent article entitled "Theproblem of molecular structure just is the measurement problem", AlexanderFranklin and Vanessa Seifert argue that insofar as the quantum measurementproblem is solved, the problems of molecular ...
Why molecular structure cannot be strictly reduced to quantum mechanics
(Springer, 2019-04-01)
Perhaps the hottest topic in the philosophy of chemistry is that of the relationship between chemistry and physics. The problem finds one of its main manifestations in the debate about the nature of molecular structure, ...
HICOLM: High-Performance Platform of Physical Simulations by Using Low Computational Cost Methods
(Instituto de Informática - Universidade Federal do Rio Grande do Sul, 2019)
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, ...
Structural and molecular dynamics investigations of ligand stabilization via secondary binding site interactions in Paenibacillus xylanivorans GH11 xylanase
(Elsevier, 2021-03)
Glycoside hydrolases (GHs) are essential for plant biomass deconstruction. GH11 family consist of endo-β-1,4-xylanases which hydrolyze xylan, the second most abundant cell wall biopolymer after cellulose, into small ...
Optimization of the recycle structure of multiple stages molecular distillation
(Institution of Chemical Engineers, 2018-02)
In cases when the separation achieved by one molecular distillation stage is not sharp enough, it is resorted to multiple stage schemes. This brings the issue of how to recycle the intermediate streams to optimize the ...
Modified Genetic Algorithm to Model Crystal Structures: III. Determination of Crystal Structures Allowing Simultaneous Molecular Geometry Relaxation
(John Wiley & Sons Inc, 2004-12)
The modified genetic algorithm (MGAC) has been extended to allow simultaneous relaxation of molecular geometry during optimization of the crystalline structure. The method was applied to L-alanine and DL-alanine for two ...
A computational assessment of the predicted structures of Human Macrophage Migration Inhibitory Factor 1 orthologs in parasites and its affinity to human CD74 receptor
(Wiley, 2017)
The human macrophage migration inhibitory factor 1 (Hu-MIF-1) is a protein involved in the inflammatory and immunology response to parasite infection. In the present study, the existence of Hu-MIF-1 from parasites have ...