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Molecular Electrostatic Potential Calculation [PDF]
, 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
openaire +2 more sources
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
core +7 more sources
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
europepmc +2 more sources
van der Waals Potential: An Important Complement to Molecular Electrostatic Potential in Studying Intermolecular Interactions [PDF]
, 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
core +3 more sources
Electrostatic Potential Maps on Molecular Surfaces Using Least Squares Reconstruction [PDF]
, 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
core +1 more source
Crystals, 2022 The computational design of explosives is becoming very popular since it represents a safe and environmentally friendly way of predicting the properties of these molecules.
Danijela S. Kretić +2 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
openaire +2 more sources
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
doaj +1 more source
Spin-dependent transport of interacting electrons in mesoscopic systems [PDF]
, 2007 Spin-dependent electronic transport properties of mesoscopic systems are studied using the nonequilibrium Green function formalism. In the first part we examine the influence of short-range electron-electron interactions on the conductance of quantum ...
Laßl, Andreas
core +1 more source
Calculated molecular electrostatic potential minima for modeling hydrogen bond basicity [PDF]
, 2022 Molecular electrostatic potential minima used for building models from hydrogen bond basicity (see Kenny, Montanari, Prokopczyk, Ribeiro, Rodrigues (2016) Hydrogen Bond Basicity Prediction for Medicinal Chemistry Design.
Peter Kenny (6520229)
core +1 more source