Abstract Number of research on molecular simulation and design has emerged recently but
there is currently a lack of review to present these studies in an organized manner to …

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 …

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 …

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 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, surfactant-like peptides (SLP) pre-organized forming nanofibers are
investigated by using all-atomistic Molecular Dynamics (MD) simulations. The nanofibers …

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 …

Protein-based electronics is one of the emerging technology in which inventive electronic
devices are being adduced and developed based on the selective actions of specific …