Photosynthetic proteins are emerging as a new class of photovoltaic materials as their
nature-designed architecture and internal circuitry are so sophisticated that they carry out …

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 …

Amphiphilicity is the most critical parameter in the self-assembly of surfactant-like peptides
(SLPs), regulating the way by which hydrophobic attraction holds peptides together. Its …

Surfactant-like peptide (SLP) based nanostructures are investigated using all-atomistic
molecular dynamics (MD) simulations. We report structure properties of nanostructures …

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 …

Here we present calculations of electrical, energetic and magnetic properties of the amino
acids arginine, aspartic acid, glutamic acid, histidine and lysine in water solution. 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 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 …

Atomistic molecular dynamics was employed to characterize the stability of nanosheets
formed by bolaamphiphilic polypeptides. Two different nanosheets (based on RFL4FR and …

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 …