Probing the electronic structure of peptide bonds using methyl groups.

تاثیر ناخالصی اکسیژن بر روی خواص الکترونی و اپتیکی کالکوژنیدهای کلسیوم، استرانسیوم و باریوم

Electronic and optical properties of calcium, strontium and barium chalcogenide compounds in NaCl structure are studied using the band structure results obtained through the full potential linearized augmented palne wave method. Different linear relationships are observed between theoretical band gap and 1/a2 (where a is lattice constant) for calcium, strontium and barium chalcogenide compounds...

Theoretical Study of electronic Structure of [CoF6]3" Complex embedded in Nano-Ring

Density functional theory calculations (DFT), as well as hybrid methods (B3LYP) for Bi8N18-[CoF6]3- complexhave been carried out to study the non-bonded interaction. The geometry of the 1313N18 has been optimized atB3LYP method with EPR-II basis set and geometry of the [CoF6]3 have been optimized at B3LYP method withDe12-TZVP basis set and Stuttgart RSC 1997 Effective Core Potential. The electr...

In-silico Designing of Immunogenic Construct Based on Peptide Epitopes Using Immuno-informatics Tools Against Tuberculosis

Background and Aim: Mycobacterium tuberculosis is a health problem in countries. Despite the global prevalence of tuberculosis and the lack of appropriate drugs, further progress is still needed with the help of modern methods of preparing epitope-based vaccines for tuberculosis. Materials and Methods: In this study, specific T and B cell epitopes required for producing chimeric vaccines with ...

Probing pattern and dynamics of disulfide bridges using synthesis and NMR of an ion channel blocker peptide toxin with multiple diselenide bonds† †Electronic supplementary information (ESI) available: Details of synthesis and analytical characterization of the Sec-analog of [N17A/F32T]-AnTx mutant including quadrupole ESI and ESI-TOF MS spectra, overlay of 1H-13C HSQC spectra of the double mutant [N17A/F32T]-AnTx and its Sec-analog, scheme and Bruker code of the 77Se-decoupled 1H-77Se CPMG-HSQMBC pulse sequence and comparison of its performance to the classical HMQC method, 1H, 13C, 15N and 77Se resonance assignment of Sec-[N17A/F32T]-AnTx peptide. See DOI: 10.1039/c5sc03995a Click here for additional data file.

Density Functional Studies on Crystal Structure and electronic properties of Potassium Alanate as a candidate for Hydrogen storage

Potassium Alanate is one of the goal candidates for hydrogen storage during past decades. In this report, initially the Density Functional Theory was applied to simulate the electronic and structural characteristic of the experimentally known KAlH4 complex hydride. The relaxation of unit cell parameters and atomic positions was performed until the total residual force reduced less than 0.001ev ...