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Now showing items 1-10 of 2003
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, ...
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 ...
Molecular and Electronic Structure of ä-Valerothiolactone
(American Chemical Society, 2010-11-04)
The crystal structure of the six-member heterocyclic δ-valerothiolactone (1-thiocycloalkan-2-one) compound has been determined by X-ray diffraction at low temperature, revealing that its skeleton adopts a half-chair ...
Differential interaction of antimicrobial peptides with lipid structures studied by coarse-grained molecular dynamics simulations
(Molecular Diversity Preservation International, 2017-10)
In this work; we investigated the differential interaction of amphiphilic antimicrobial peptides with 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC) lipid structures by means of extensive molecular dynamics ...
Structural features of high-local-density water molecules: Insights from structure indicators based on the translational order between the first two molecular shells
(American Physical Society, 2019-06)
The two-liquids scenario for liquid water assumes the existence of two competing preferential local molecular structural states characterized by either low or high local density. While the former is expected to present ...
Molecular basis for the electric field modulation of cytochrome c structure and function
(American Chemical Society, 2009-10-15)
Cytochrome c (Cyt) is a small soluble heme protein with a hexacoordinated heme and functions as an electron shuttle in the mitochondria and in early events of apoptosis when released to the cytoplasm. Using molecular ...