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Basic Atomic and Nuclear Physics
Published in Michael Ljungberg, Handbook of Nuclear Medicine and Molecular Imaging for Physicists, 2022
Gudrun Alm Carlsson, Michael Ljungberg
In the mass-calculations conditions, described above, the binding energy of the electron has been neglected. The mass of the nucleus is obtained from the atomic mass through the relation
Approaches for Identification and Validation of Antimicrobial Compounds of Plant Origin: A Long Way from the Field to the Market
Published in Mahendra Rai, Chistiane M. Feitosa, Eco-Friendly Biobased Products Used in Microbial Diseases, 2022
Lívia Maria Batista Vilela, Carlos André dos Santos-Silva, Ricardo Salas Roldan-Filho, Pollyanna Michelle da Silva, Marx de Oliveira Lima, José Rafael da Silva Araújo, Wilson Dias de Oliveira, Suyane de Deus e Melo, Madson Allan de Luna Aragão, Thiago Henrique Napoleão, Patrícia Maria Guedes Paiva, Ana Christina Brasileiro-Vidal, Ana Maria Benko-Iseppon
Computational techniques such as virtual structure-based screening, molecular docking and molecular dynamics simulation are the most commonly used methods to evaluate compounds to interact with a target molecule. These methods have numerous applications in the analysis of binding energy, ligand-protein interactions and evaluation of structural changes that occur during the binding process between these molecules (Kalyaanamoorthy and Chen 2011). The availability of supercomputers (High-Performance Computing, HPC), computer clusters and cloud computing has accelerated the identification and evaluation of these molecules (Puertas-Martín et al. 2020; Li et al. 2021). These computational resources serve as an efficient technology to accelerate the entire process, including various screening procedures, combinatorial chemistry and calculations of properties such as absorption, distribution, metabolism, excretion and toxicity (Batool and Choi 2017).
Structure of Matter
Published in W. P. M. Mayles, A. E. Nahum, J.-C. Rosenwald, Handbook of Radiotherapy Physics, 2021
The bonds associated with different matter structures can be quantified with the definition of binding energy: the energy required to dissociate a given structure or substructure. It is usually denoted by W. Table 1.2 provides examples of binding energies corresponding to various structures.
Electronic properties of DNA-related molecules containing a bromine atom
Published in International Journal of Radiation Biology, 2023
Misaki Hirato, Misato Onizawa, Yuji Baba, Yoshinori Haga, Kentaro Fujii, Shin-ichi Wada, Akinari Yokoya
XPS measurements were performed at BL-27A. We scanned a wide range of 100–2500 eV five times to identify the elements contained in the sample in wide-spectrum measurements and determined the main peak. Then, we took narrow-spectrum measurements by scanning a range of ±20 eV around the peak kinetic energy of interest 30 times. The photon energy was 2500 eV. The binding energy (Eb) was calculated by h is Planck’s constant, hν is the energy of the incident X-rays (2500 eV), Ek is the kinetic energy of the photoelectrons measured, and φ is the work function (7.0 eV). The spectra were checked after a series of measurements to ensure that the observations did not cause major sample damage.
Exploring space-energy matching via quantum-molecular mechanics modeling and breakage dynamics-energy dissipation via microhydrodynamic modeling to improve the screening efficiency of nanosuspension prepared by wet media milling
Published in Expert Opinion on Drug Delivery, 2021
Jing Tian, Fangxia Qiao, Yanhui Hou, Bin Tian, Jianhong Yang
The stabilizers used to maintain the stability and appropriate sizes of particles in nanosuspensions including polymers and surfactants [70]. These stabilizers can prevent nanosuspensions from aggregating due to external steric and/or ionic repulsion effects [71]. The interactions between drugs and stabilizers inside nanoparticles may greatly determine whether nanosuspensions remain stable. The nanosuspensions might be more stable if the interactions are stronger. The strengths of interactions can be expressed by the binding energy [72]. The specific conditions for binding between a drug and a stabilizer molecule can be represented as a molecular docking diagram [47]. These methods contribute to screening the appropriate stabilizers for target drugs, thereby decreasing the cost of the experiments required.
Eu(III)-coordination polymer: inhibitory activity on cervical cancer via inducing ROS mediated apoptosis
Published in Drug Development and Industrial Pharmacy, 2020
Considering the 3D configurations are not clear enough to show the interactions in the binding sites, in order to take a further step, these 3D binding modes have been converted to 2D interaction maps, where one can see not only the residues that are surrounding the ligand, but also the corresponding length of the interaction, as shown in Figure 8. Although the functional side-chain of the ligand exhibited a similar binding domain, the detailed interaction residues were composed differently. The carboxy side-chain contributed to the most polar interactions which formed multiple hydrogen bonds with polar residues. Hydrophobic interactions were also observed to contribute for the binding energy. The binding affinity was mainly contributed by forming polar interactions in different binding patterns, including Val170 (A), Leu144, Gly142, His 163 and Cys162 (B), Asp203 and Asn42 (C), Asp203, His44, Glu37 and Asn42 (D). Through the contribution of the carboxy, the ligand complex might show a high binding affinity to p91.