Peptides, biopolymeric compounds connected by peptide bonds, have garnered significant
attention in recent years as their potential wide applications in fields such as drug delivery …

The rapid development of multidrug-resistant pathogens against conventional antibiotics is a
global public health problem. The irrational use of antibiotics has promoted therapeutic …

In this work, we observe the behavior of the dipole moment, atomic charges, solute–solvent
interactions and NMR spectroscopy of aliphatic amino acids in a water solution via the …

Recently, a series of organic structures formed by peptide self-assembly have been
reported, among which stand out the peptide nanomembranes with promising applications …

In the present paper, we investigated the polarization effects on different amino acids (AAs)
structures, ie, Serine, Threonine, Cysteine, Methionine, Asparagine, and Glutamine. Initially …

In this work we use TD-DFT combined with Polarizable Continuum Method and QM/MM
approach to analyze the absorption and emission spectra of 1, 2-bis (9-anthryl) acetylene in …

In this work, we develop molecular dynamics simulations to investigate the structural and
dynamic behavior of hydrogen bonds in A 6 X-type peptide structures (X= D, K, and R) in the …

To optimize the ultrasonic‐assisted biphasic aqueous extraction conditions for polyphenolic
compounds from Vaccinium dunalianum Wight leaves and investigate their antioxidant and …

In this work, we performed fully atomistic classical molecular dynamics simulations to
characterize the structural and energetic interaction of peptide nanoribbons/nanofibers with …

In this work, nanomembranes formed by the I3 X GK (X= Q, S, or N) polar peptides are
studied to characterize the average force and energy required to separate two neighboring β …