As a result of increasing resistance among pathogens against antibiotics and anti-viral
therapeutics, nanomaterials are attracting current interest as antimicrobial agents. Such …

We review the use of molecular dynamics (MD) simulation as a drug design tool in the
context of the role that the lipid membrane can play in drug action, ie, the interaction …

Improving drug delivery efficiency to solid tumor sites is a central challenge in anticancer
therapeutic research. Our previous experimental study (Guo et al., Nat. Commun. 2018, 9 …

Molecules able to prevent lipid peroxidation have attracted attention due to their potential to
act against lipid peroxidation-induced disorders including cancer and neurological …

In this work, the physical–chemical properties of lipid membranes interacting with Fullerenol-
C 60 (OH) 24 molecules immersed in an aqueous solution were studied using Molecular …

Biomimetic nanoparticles hold great promise for photonic-mediated nanomedicine due to
the association of the biological functionality of the membrane with the physical/chemical …

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

The AS-48 bacteriocin is a potent antimicrobial polypeptide with enhanced stability due to its
circular sequence of peptidic bonds. The mechanism of biological action is still not well …

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, 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 …