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MM/GBSA prediction of relative binding affinities of carbonic anhydrase inhibitors: effect of atomic charges and comparison with Autodock4Zn
Carbonic anhydrase is an attractive drug target for the treatment of many diseases. This paper examines the ability of end-state MM/GBSA methods to...
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Optimized SQE atomic charges for peptides accessible via a web application
BackgroundPartial atomic charges find many applications in computational chemistry, chemoinformatics, bioinformatics, and nanoscience. Currently,...
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Measurement of charges and chemical bonding in a cryo-EM structure
Hydrogen bonding, bond polarity, and charges in protein molecules play critical roles in the stabilization of protein structures, as well as...
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Charges and Volumes of Functional Groups of Amino Acids and Amino Aldehydes
Abstract—Using the “quantum theory of atoms in molecules” (QTAIM), the integral electronic characteristics (charges and volumes) of the NH 2 , C(O)H,...
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Atomic Absorption Spectroscopy, Atomic Emission Spectroscopy, and Inductively Coupled Plasma Mass Spectrometry
Atomic absorption spectroscopy (AAS) quantifies the absorption of electromagnetic radiation by well-separated neutral atoms, while atomic emission...
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Performance Assessments of Gate Engineered Do**less Schottky Tunnel MOSFET in Presence of Interfacial Trap Charges
The most notable accumulation of trap charges occurs on the oxide/semiconductor interface of MOS devices and it degrades the device’s performance and...
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Building a new reasonable atomic theory
ContextThis article is an initiation to build reasonable atomic/molecular theory to study chemicals utilized in different sectors of science...
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Accelerating the prediction of CO2 capture at low partial pressures in metal-organic frameworks using new machine learning descriptors
Metal-Organic frameworks (MOFs) have been considered for various gas storage and separation applications. Theoretically, there are an infinite number...
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Extended study on atomic featurization in graph neural networks for molecular property prediction
Graph neural networks have recently become a standard method for analyzing chemical compounds. In the field of molecular property prediction, the...
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From Atomic Physics to Superatomic Physics
Atomic physics is a discipline that studies the structures, laws of motion, and interactions of atoms. Its research can be classified into different...
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Atomic and Superatomic Orbital Interactions in In8FeNan Clusters
Group IIIA elements are electron deficient, and the transition metal doped clusters can be used to build cluster-based materials. This paper study...
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Atomic Layer Deposition Brings Applications of Two-Dimensional Silica to the Fore
The explosion of interest in two-dimensional (2D) materials has spurred advances in catalysis in the confined space between a 2D van der Waals layer...
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A localized view on molecular dissociation via electron-ion partial covariance
Inner-shell photoelectron spectroscopy provides an element-specific probe of molecular structure, as core-electron binding energies are sensitive to...
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SF6 Degradation in a γ-Al2O3 Packed DBD System: Effects of Hydration, Reactive Gases and Plasma-Induced Surface Charges
Packed-bed DBD (PB-DBD) plasmas hold promise for effective degradation of greenhouse gases like SF 6 . In this work, we conducted a combined...
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Photocatalysis of water into hydrogen peroxide over an atomic Ga-N5 site
Tuning photocatalytic selectivity towards industrially significant yet thermodynamically unfavourable products remains challenging. Here a Ga-N 5 ...
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A DFT study of structural-stability, Mulliken charges, MEP, FMO, and NLO properties of trans alkenyl substituted chalcones conformers: theoretical study
In this research, density functional theory (DFT) was used with the B3LYP functional hybrid and the 6–311++G(d,p) basis set for the geometry...
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Paradigms and paradoxes: fractional electron charge
There is hardly a generic connection between the partial atomic charges, a useful concept in chemistry, and the “fractionalization” of the electron...
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ELECTRONIC STRUCTURE, CHEMICAL BONDING, AND PHASE STABILITY OF THORIUM BORIDES ThB4, ThB6 AND ThB12
AbstractElectronic structures (total and partial densities of states and energy bands) of Th–B systems (ThB 4 , ThB 6 , and ThB 12 structures) are...
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On the Head Group Effect on Critical Micelle Concentration of Cationic Surfactants Using Molecular Connectivity Indices and Atomic Partial Charges
The influence of the head group structure on the critical micelle concentration of cationic surfactants, mainly quaternary ammonium bromide salts...
