Results 41 to 50 of about 1,337,527 (315)

Structural, Electronic, Reactivity, and Conformational Features of 2,5,5-Trimethyl-1,3,2-diheterophosphinane-2-sulfide, and Its Derivatives: DFT, MEP, and NBO Calculations

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, Mohammad R. Thalji, Huda S. Alhasan, Zahra Mahmoodi, Alexander V. Soldatov, Gomaa A. M. Ali   +5 more
doaj   +1 more source

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.
openaire   +1 more source

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., Brandi, Juan, Brookes, David H., Chen, Jiahui, Chun, Minju, Dolinsky, Todd, Engel, Dave, Felberg, Lisa E., Geng, Weihua, Gohara, David W., Head-Gordon, Teresa, Holst, Michael J., Jurrus, Elizabeth, Koes, David R., Konecny, Robert, Krasny, Robert, Li, Peter, Liles, Karina, McCammon, J. Andrew, Monson, Kyle, Nielsen, Jens Erik, Star, Keith, Wei, Guo Wei, Wilson, Leighton   +23 more
core   +2 more sources

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, Lorenzo Di Rienzo, Giorgio Gosti, Marco Leonetti, Giancarlo Ruocco, Mattia Miotto, Edoardo Milanetti   +6 more
doaj   +1 more source

Measurement of induced surface charges, contact potentials, and surface states in GaN by electric force microscopy [PDF]

, 1999
We have studied molecular beam epitaxy grown GaN films of both polarities using electric force microscopy to detect sub 1 µm regions of charge density variations associated with GaN extended defects.
Bandić, Z. Z., Bridger, P. M., McGill, T. C., Piquette, E. C.   +3 more
core   +1 more source

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
doaj   +1 more source

Fluorescence Sensing of Caffeine in Tea Beverages with 3,5-diaminobenzoic Acid

Sensors, 2020
A rapid, selective and sensitive method for the detection of caffeine in tea infusion and tea beverages are proposed by using 3,5-diaminobenzoic acid as a fluorescent probe.
Chenxu Du, Chaoqun Ma, Jiao Gu, Lei Li, Guoqing Chen   +4 more
doaj   +1 more source

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, Johan F Galindo, Marysol Ortiz, José L Villaveces, Edgar E Daza, Manuel E Patarroyo   +5 more
doaj   +1 more source

Crystal Structure and Spectroscopic Analysis of 3-Diethoxyphosphoryl-28-[1-(1-deoxy-β-D-glucopyranosyl)-1H-1,2,3-triazol-4-yl]carbonylbetulin

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, Ewa Bębenek, Arkadiusz Sokal, Maria Książek, Elwira Chrobak   +4 more
doaj   +1 more source

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, Jens Lübben, Birger Dittrich   +2 more
openaire   +3 more sources