Binding energy

Part 1 book "Introduction to solid state physics" includes contents: Crystal structure, wave diffraction and the reciprocal lattice, crystal binding and elastic constants, phonons i - crystal vibrations, phonons ii - thermal properties, free electron fermi gas, energy bands, semiconductor crystals, fermi surfaces and metals, superconductivity.

316p dianmotminh01 17-05-2024 5 3   Download

This global minimum structure has the shape of a tetragonal bipyramid having two Sc atoms at two tops of pyramids binding with one edge of Ge-Ge. The ground electronic state of the global minimum isomer is the 2B2 state in the C2v symmetry. The most stable isomer of Sc2Ge6 − has been used to study the CO adsorption. The calculated results indicate that the Sc2Ge6 − cluster has a good interaction with the CO molecule. The adsorption positions are around the Sc atom with two stable models include adsorbing the C atom and adsorbing both the C and O atoms of the CO molecule.

7p dianmotminh02 03-05-2024 2 1   Download

The melting points of the complexes were >350oC, indicating high thermal stability. Cu-Zn-containing complex showed the least binding energy against the three proteins. The bioactivity scores of the complexes were between -0.50 and 0.0. Against A549 Cu-Zn, Co-Zn and Fe-Zn containing complexes showed potential activity. Against MCF-7, Fe-Cu containing complex had IC50 of 53.5 whereas Co-Zn containing complex was active against HepG2. Three complexes were active against S. aureus in the tested range.

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Ebook "The role of water in ATP hydrolysis energy transduction by protein machinery" introduces recent progress in biological energetics from ATP hydrolysis to molecular machineries. The role of water is now recognized to be essential in biological molecular energetics. Although energetics is a rather distant field to many biologists, any working models for protein machineries such as protein motors, transporters, and other enzymes must be consistent with their energetics.

346p tracanhphuonghoa1007 22-04-2024 7 2   Download

In ebook "Single-molecule fluorescence spectroscopy of the folding of a repeat protein" single-molecule fluorescence resonance energy transfer (FRET) spectroscopy was used to study the folding of a protein that belongs to the large and important family of repeat proteins. Cohen shows that the dynamics of the expanded conformations is likely to be very fast, suggesting a spring-like motion of the whole chain. The findings shed new light on the elasticity of structure in repeat proteins, which is related to their function in binding multiple and disparate partners.

70p tracanhphuonghoa1007 22-04-2024 4 3   Download

Ebook "Computational methods for GPCR drug discovery" looks at modern computational strategies and techniques used in GPCR drug discovery including structure and ligand-based approaches and cheminformatics.

437p lamquandat 28-12-2023 6 2   Download

Ebook "AMPK: Methods and protocols" explores the latest methods used to study AMPK by computational, biochemical, biophysical, cellular, and ex vivo and in vivo approaches. The chapters in this book cover specific topics, such as methods to measure change in cellular energy metabolism and analyze metabolic pathways regulated by AMPK; bioinformatics tools to identify AMPK targets; knockdown of AMPK by CRISPR-Cas9;...

617p lucchinguyen 28-12-2023 4 2   Download

Density Functional based Tight-binding method with dispersion corrections and Molecular Dynamics (MD) simulations were performed to study the carbon dioxide (CO2) adsorption process on a metal-organic framework (IRMOF-1). The adsorption centers, adsorption energy, adsorption capacity, diffusion coefficient, and the effect of temperature on the adsorption process have been thoroughly examined and elucidated.

11p vidudley 20-02-2023 5 2   Download

In this work, we study interactions of five different hemicellulose models, i.e. Galactoglucomannan, O-AcetylGalactoglucomannan, Fuco-Galacto-Xyloglucan, 4-O-Methylglucuronoxylan, and 4-O-Methylglucuronoarabinoxylan, and their respective binding strength to cellulose nanocrystals by molecular dynamics simulations.

14p viginny 30-12-2022 9 2   Download

The main objective of paper "Feature-rich electronic properties of germanene nanoribbons under fluorine doping effect: A DFT study" is to understand the most stable adsorption configurations, binding energies, densities of states, specific densities of states, and region structures of the system.

13p lieuyeuyeu18 23-12-2022 10 4   Download

Zinc oxide (ZnO) is one of the most promising oxide possibilities for use in a number of industries due to its unique properties. Because of its broad direct bandgap (3.37 eV) and strong exciton binding energy (60 meV) at ambient temperature, ZnO not only conducts electricity well but also transmits visible light and emits UV light.

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Combining Lipinski’s rule and docking method were used as a virtual screening tool to find out top hits from the large data base CHEMSPIDER with more than 1,4 million compounds.

8p viporsche 28-10-2022 4 2   Download

Recent experimental efforts of CRISPR-Cas9 systems have shown that off-target binding and cleavage are a concern for the system and that this is highly dependent on the selected guide RNA (gRNA) design. Computational predictions of off-targets have been proposed as an attractive and more feasible alternative to tedious experimental efforts.

13p vigalileogalilei 27-02-2022 12 1   Download

The rate constants and the activation energies of the reaction between carbon dioxide and 1,1,3,3-tetramethylguanidine (TMG) in 1-propanol solution were measured by a stopped-flow technique at a temperature range of 288–308 K and at a TMG concentration range of 2.5–10.0 wt %. Based on the pseudo-first-order reaction for CO2 , the reaction was modeled by a termolecular reaction mechanism, which resulted in a rate constant of 199.30 m 3 kmol −1 s −1 at 298 K. The activation energies were 5.19 kJ/mol and 5.26 kJ/mol at 2.5 and 5.0 wt % TMG, respectively.

12p langthannam 29-12-2021 8 0   Download

A binding stability order predicting, molecular docking based fast technique was developed for host–guest complexes. Molecular descriptors were applied to ligand molecules to make the binding energy based docking scoring functions more efficient and reach the ±0.50 log K unit theoretical precision for predictions. The goal of this work was to model complexes of cucurbit[7]uril (CB7) as a host molecule with different local anesthetics and choline and phosphonium choline molecules.

17p tudichquannguyet 29-11-2021 6 0   Download

The current investigation presents the synthesis, computational molecular-docking and biological activity studies of arylated thiazole coumarins. Aryl substituted thiazolyl coumarin derivatives were synthesized via Suzuki cross-coupling reaction. A detailed reaction condition optimization revealed that the Pd-PEPPSI-IPent precatalyst in only 2 mol% loading resulted in the desired product with high yield. The aim of this study was to examine the antimicrobial behavior of thiazole coumarin derivatives through in vitro and in silico studies.

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A strain of Leghorn chickens (rd/rd), unable to produce a functional riboflavin-binding protein, lays riboflavin-deficient eggs, in which all embryos suddenly die at mid-incubation (days 13-15). This malady, caused by riboflavin deficiency, leads to excessive lipid accumulation in liver, impaired β-oxidation of lipid, and severe hypoglycemia prior to death.

30p vibeauty 23-10-2021 12 0   Download

Thiazolidinone derivatives show inhibitory activity (IC50) against the Toxoplasma gondii parasite, as well as high selectivity with high therapeutic index. To disclose the target proteins of the thiazolidinone core in this parasite, we explored in silico the active sites of different T. gondii proteins and estimated the binding-free energy of reported thiazolidinone molecules with inhibitory effect on invasion and replication of the parasite inside host cells.

18p vitzuyu2711 29-09-2021 4 1   Download

Lecture Physics A2: Intro to Nuclear Physics - Huynh Quang Linh. After studying this section will help you understand: composition of nucleus, features of nuclei, nuclear models, nuclear energy,...

39p gongyuefei 10-08-2021 8 1   Download

The ATP-binding cassette (ABC) transporter superfamily is comprised predominantly of proteins which directly utilize energy from ATP to move molecules across the plasma membrane. Although they have been the subject of frequent investigation across many taxa, arthropod ABCs have been less well studied.

13p vijeeni2711 24-07-2021 14 0   Download