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Molecular Electrostatic Potential Calculation
, 2023 CD ComputaBio' molecular electrostatic potential (MEP) calculation service can reduce the cost of later experiments. The molecular electrostatic potential calculation service is a personalized and customized innovative scientific research service. Before determining the corresponding analysis plan and price, each project needs to be evaluated.
Janet Smith
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Efficient Evaluation of Molecular Electrostatic Potential in Large Systems [PDF]
Computation, 2019 An algorithm for the efficient computation of molecular electrostatic potential is reported. It is based on the partition/expansion of density into (pseudo) atomic fragments with the method of Deformed Atoms in Molecules, which allows to compute the potential as a sum of atomic contributions.
Rafael López +4 more
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Tuning of Molecular Electrostatic Potential Enables Efficient Charge Transport in Crystalline Azaacenes: A Computational Study. [PDF]
Int J Mol Sci, 2020 The chemical versatility of organic semiconductors provides nearly unlimited opportunities for tuning their electronic properties. However, despite decades of research, the relationship between molecular structure, molecular packing and charge mobility ...
Sosorev A +3 more
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Acta Crystallographica Section E: Crystallographic Communications, 2020 The title compound, C21H17N3O5, consists of three rings, A, B and C, linked by amide bonds with the benzene rings A and C being inclined to the mean plane of the central benzene ring B by 2.99 (18) and 4.57 (18)°, respectively.
Rodolfo Moreno-Fuquen +4 more
doaj +1 more source
Electrostatic potential molecular surfaces. [PDF]
Proceedings of the National Academy of Sciences, 1982 Color-coded computer graphics representations of the electrostatic potentials of trypsin, trypsin-inhibitor, prealbumin and its thyroxine complex, fragments of double-helical DNA, and a netropsin--DNA complex illustrate the electrostatic and topographic complementarity in macromolecule-ligand interactions.
P K, Weiner +4 more
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, 2020 Electrostatic and van der Waals (vdW) interactions are two major components of intermolecular weak interactions. Electrostatic potential has been a very popular function in revealing electrostatic interaction between the system under study and other ...
Tian, Lu, Qinxue, Chen
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Electrostatic Potential Maps on Molecular Surfaces Using Least Squares Reconstruction
, 2023 Biomolecular surface electrostatic potential maps (EPMs) are routinely used to infer biological function, binding sites, and qualitative guidance (and subsequent quantitative assessment) of the geometric and electrostatic properties of receptor-drug ...
marcia, fenley, Alexander, Boschitsch
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Современная наука и инновации, 2023 Analysis of the diet of patients with diabetes mellitus revealed a lack (4-5 g per day) in the consumption of lecithin. Theoretical and practical substantiation of the use of lecithin in food formulations with antidiabetic properties was carried out by ...
V. V. Sadovoy +2 more
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Acta Crystallographica Section E: Crystallographic Communications, 2018 The structures of two new anthracenyl chalcones, namely (E)-1-(anthracen-9-yl)-3-(4-nitrophenyl)prop-2-en-1-one, C23H15NO3, and (E)-1-(anthracen-9-yl)-3-(4-iodophenyl)prop-2-en-1-one, C23H15IO are reported.
Dian Alwani Zainuri +2 more
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Calculation of the free energy of crystalline solids [PDF]
, 2013 The prediction of the packing of molecules into crystalline phases is a key step in understanding the properties of solids. Of particular interest is the phenomenon of polymorphism, which refers to the ability of one compound to form crystals with ...
Vasileiadis, Manolis
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