Results 31 to 40 of about 430,808 (292)
Molecules, 2022 In this study, we used density functional theory (DFT) and natural bond orbital (NBO) analysis to determine the structural, electronic, reactivity, and conformational features of 2,5,5-trimethyl-1,3,2-di-heteroatom (X) phosphinane-2-sulfide derivatives ...
Nasrin Masnabadi +5 more
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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.
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Improvements to the APBS biomolecular solvation software suite [PDF]
, 2017 The Adaptive Poisson-Boltzmann Solver (APBS) software was developed to solve the equations of continuum electrostatics for large biomolecular assemblages that has provided impact in the study of a broad range of chemical, biological, and biomedical ...
Baker, Nathan A. +23 more
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Electrostatic complementarity at the interface drives transient protein-protein interactions
Scientific Reports, 2023 Understanding the mechanisms driving bio-molecules binding and determining the resulting complexes’ stability is fundamental for the prediction of binding regions, which is the starting point for drug-ability and design.
Greta Grassmann +6 more
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Electrochemical Attachment of Motile Bacterial Cells to Gold [PDF]
, 2005 Selective attachment of Escherichia coli K-12 bacterial cells to charged gold surfaces was demonstrated. Electrostatic binding of E. coli K-12 bacterial cells to positively charged surfaces was observed starting at +750 mV. The binding of E.
Holz, Richard C., Rozhok, Sergey
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ON ELECTROSTATIC ANALOGY OF MAGNETOSTATIC FIELD IN INHOMOGENEOUS MAGNETIZED MEDIUM
Electrical engineering & Electromechanics, 2017 Purpose. The application in electrostatic analogy of magnetostatics for inhomogeneous magnetized media of two known magnetization models. Methodology.
V. M. Mikhailov, K. V. Chunikhin
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Variations in the electrostatic landscape of class II human leukocyte antigen molecule induced by modifications in the myelin basic protein peptide: a theoretical approach. [PDF]
PLoS ONE, 2009 The receptor-ligand interactions involved in the formation of the complex between Class II Major Histocompatibility Complex molecules and antigenic peptides, which are essential for establishing an adaptive immunological response, were analyzed in the ...
William A Agudelo +5 more
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Molecular structure, DFT studies and Hirshfeld analysis of anthracenyl chalcone derivatives
Acta Crystallographica Section E: Crystallographic Communications, 2018 The molecular and crystal structure of two new chalcone derivatives, (E)-1-(anthracen-9-yl)-3-[4-(piperidin-1-yl)phenyl]prop-2-en-1-one, C28H25NO, (I), and (E)-1-(anthracen-9-yl)-3-[4-(diphenylamino)phenyl]prop-2-en-1-one, C35H25NO, (II), with the fused ...
Dian Alwani Zainuri +2 more
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Crystals, 2023 The molecular structure of 3-diethoxyphosphoryl-28-[1-(1-deoxy-β-D-glucopyranosyl)-1H-1,2,3-triazol-4-yl]carbonylbetulin was investigated through various experimental and theoretical methods.
Monika Kadela-Tomanek +4 more
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Molecular Electrostatic Potentials from Invariom Point Charges
ChemPhysChem, 2016 AbstractA set of look‐up point charges for generating molecular electrostatic potentials is provided. The set relies on atom classification of the invariom database, which has already been applied to assign aspherical scattering factors in single‐crystal X‐ray diffraction.
Claudia M. Wandtke +2 more
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