A reconnaissance DFT study of the full conformational analysis of N−formyl−L−serine−L−alanine−NH2 dipeptide

A Complete Conformational Study of N−Formyl− D −Serine− D −Alanine−Nh2 Dipeptide

“…The D-and L-enantiomers are mirror image of each other. The results of our previous work on the L form of sa dipeptide showed that gauche (+) conformer is more stable than gauche (−) and also in agreement with those results that the anti is the most stable conformer [26].…”

“…All peptide bonds of HCO-ser-ala−NH2 dipeptide are in the trans isomeric state, and chiral α-carbons are in the D enantiomeric state. The complete conformational analysis of HCO-L-ser-L-ala-NH2 protected dipeptide has been carried out using quantum calculations in the gas phase [26].…”

Disulfur-bridged polyethyleneglycol/DOX nanoparticles for the encapsulation of photosensitive drugs: a case of computational simulations on the redox-responsive chemo-photodynamic drug delivery system

“… 20 DFT calculations were performed in the 6-311(d,p)+ base set and in M06-2x method. 18,19 After optimization, we calculated the bond energy and torsion of the dicarbon bond in molecule A and the disulfur bond in molecule B as well as partial charges of molecules A and B. We also predicted the binding mode and binding energy between disulfur/dicarbon bond-bridging polymers and DOX in the molecular docking method.…”

Effect of solvents and temperature on the structural, thermodynamic and electronic properties of capped phenylalanine: A computational study

“…Due to the flexibility of biomolecules, experimentally, it is not too easy to determine the secondary or tertiary structures of biomolecules (Kolev et al, 2010;Declerck et al, 2019). However, the computational approach, mainly density functional theory (DFT), makes it easy to ascertain the secondary or tertiary structure (Chahkandi and Chahkandi, 2020;Welesa and Broda, 2017;Lanza and Chiacchio, 2014). Recently, a simple peptide with aromatic chromophore became an interesting research topic as it is simpler to determine the secondary structure of peptides and proteins (Robertson and Simons, 2001;Sobolewski and Domcke, 2006).…”