Accelerating growth and global expansion of antimicrobial resistance has deepened the need
for discovery of novel antimicrobial agents. Antimicrobial peptides have clear advantages …

Nanomedicines (NMs) offer new solutions for cancer diagnosis and therapy. However,
extension of progression-free interval and overall survival time achieved by Food and Drug …

Molecular dynamics (MD) simulations have become an important tool for characterizing
mechanisms underlying complex processes, interpreting experimental measurements, and …

A prophylactic or therapeutic vaccine offers the best hope to curb the HIV-AIDS epidemic
gripping sub-Saharan Africa, but it remains elusive. A major challenge is the extreme viral …

Machine learning encompasses tools and algorithms that are now becoming popular in
almost all scientific and technological fields. This is true for molecular dynamics as well, where …

Macromolecular and biomolecular folding landscapes typically contain high free energy barriers
that impede efficient sampling of configurational space by standard molecular dynamics …

α-Helical antimicrobial peptides (AMPs) generally have facially amphiphilic structures that
may lead to undesired peptide interactions with blood proteins and self-aggregation due to …

Hierarchical materials that exhibit order over multiple length scales are ubiquitous in nature.
Because hierarchy gives rise to unique properties and functions, many have sought …

In many branches of materials science it is now routine to generate data sets of such large
size and dimensionality that conventional methods of analysis fail. Paradigms and tools from …

We employ the diffusion map approach as a nonlinear dimensionality reduction technique
to extract a dynamically relevant, low-dimensional description of n-alkane chains in the ideal-…