This work presents a study on the effects of periodic boundary conditions (PBC) on the
energetic/structural properties and hydrogen bond dynamics (HB) using molecular dynamics …

Abstract In this work, Molecular Dynamics simulation (MD), GIAO-DFT-NMR, and TD-DFT
results are obtained to study structural, energetic, dynamics, and spectroscopy properties of …

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 …

Amphiphilic peptides have garnered significant attention due to their highly designable and
self‐assembling behaviors. Self‐assembled peptides hold excellent potential in various …

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

We propose a computational Molecular Dynamic (MD) study to evaluate the interaction of C
60 fullerene in contact with lipid membranes, as a function of the bilayers cholesterol …

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 this work, structural and energetic properties of five peptide membranes are investigated
via fully atomistic molecular dynamics simulations. The membranes are made up of peptides …

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 paper, polypeptide membranes composed by surfactant-like peptides were studied by
using molecular dynamics simulations. The studied membranes are composed by 15 amino …