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 …

In this theoretical work we develop simulations of classical molecular dynamics sequentially
combined with quantum calculations to obtain an update of the atomic charges of the …

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 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 …

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

The structural sensitivity of the intrinsically disordered proteins with the ions has been
observed experimentally; however, it is still unclear how the presence of different metal ions …

We employ molecular dynamics (MD) simulations to assess the electrical behavior of the
atomic charges of a fullerene immersed in an ionic liquid (and water). From solute-solvent …

Water containing dissolved salts is often found to play important roles in many chemical and
biological processes. They affect the stability of the amino acids and proteins by altering the …

Molecular dynamics (MD) simulation was used to study the influence of electric field on
Glucagon-like Peptide-2 (GLP-2). Different electric field strengths (0 V/nm≤ E≤ 1 V/nm) …

This study provides a comprehensive analysis of the interactions between negatively
charged gold nanoparticles (Au) 144 (SRCOO 1−) 60 and both divalent (Mg 2+, Ca 2+) and …