Antimicrobial peptides (AMPs) are a class of short, usually positively charged polypeptides
that exist in humans, animals, and plants. Considering the increasing number of drug …

Gaussian accelerated molecular dynamics (GaMD) is a robust computational method for
simultaneous unconstrained enhanced sampling and free energy calculations of …

Agricultural systems are in need of low-cost, safe antibiotics to protect crops from pests and
diseases. Peptaibiotics, a family of linear, membrane-active, amphipathic polypeptides, have …

Peptaibols are a large family of linear, amphipathic polypeptides consisting of 5-20 amino
acid residues generated from the fungal nonribosomal peptide synthetase (NRPS) pathway …

The cytoplasmic membrane is one of the most frequent cell targets of antimicrobial peptides
(AMPs) and other biomolecules. Understanding the mechanism of action of AMPs at the …

Molecular dynamics simulations often struggle to obtain sufficient sampling to study complex
molecular events due to high energy barriers separating the minima of interest. Multiple …

Gaussian accelerated molecular dynamics (GaMD) is recognized as a popular enhanced
sampling method for tackling long-standing challenges in biomolecular simulations. Inspired …

Proteins and peptides with hydrophobic and amphiphilic segments are responsible for many
biological functions. The sensing and generation of membrane curvature are the functions of …

Biomolecular recognition such as binding of small molecules, nucleic acids, peptides and
proteins to their target receptors plays key roles in cellular function and has been targeted …

Arctium lappa, widely recognized as burdock, is a perennial plant that is employed in the
realm of traditional Chinese medicine for a wide range of medicinal applications. The herb is …