Peptides are fragments of proteins that carry out biological functions. They act as signaling
entities via all domains of life and interfere with protein-protein interactions, which are …

Molecular mechanics force fields that explicitly account for induced polarization represent
the next generation of physical models for molecular dynamics simulations. Several …

Predicting the rate of nonfacilitated permeation of solutes across lipid bilayers is important to
drug design, toxicology, and signaling. These rates can be estimated using molecular …

In this Perspective, we summarize recent efforts to include the explicit treatment of induced
electronic polarization in biomolecular force fields. Methods used to treat polarizability …

Free energy simulations are a powerful tool for evaluating the interactions of molecular
solutes with lipid bilayers as mimetics of cellular membranes. However, these simulations …

Molecular dynamics (MD) simulations have been widely applied to computer-aided drug
design (CADD). While MD has been used in a variety of applications such as free energy …

Transmembrane pores play an important role in various biophysical processes such as
membrane permeation, membrane fusion, and antimicrobial peptide activity. In principal, all …

Various biophysical processes involve the formation of aqueous pores over lipid
membranes, including processes of membrane fusion, antimicrobial peptide activity, lipid flip …

A joint experimental and computational study investigates the translocation of a tryptophan
molecule through a phospholipid membrane. Time dependent spectroscopy of the …

Cell-penetrating and antimicrobial peptides show a remarkable ability to translocate across
physiological membranes. Along with factors such as electric-potential-induced …