Multidrug resistance (MDR) is the dominant cause of the failure of cancer chemotherapy.
The design of antitumor drugs that are able to evade MDR is rapidly evolving, showing that …

Molecular dynamics (MD) simulation is a rigorous theoretical tool that when used efficiently
could provide reliable answers to questions pertaining to the structure-function relationship …

NAMD is a molecular dynamics program designed for high-performance simulations of very
large biological objects on CPU-and GPU-based architectures. NAMD offers scalable …

Accurate ranking of compounds with regards to their binding affinity to a protein using
computational methods is of great interest to pharmaceutical research. Physics-based free …

Electrified interfaces play a prime role in energy technologies, from batteries and capacitors
to heterogeneous electrocatalysis. The atomistic understanding and modeling of these …

Since its inception nearly a half century ago, CHARMM has been playing a central role in
computational biochemistry and biophysics. Commensurate with the developments in …

Beyond potency, a good developability profile is a key attribute of a biological drug.
Selecting and screening for such attributes early in the drug development process can save …

Amyloids, fibrillar assembly of (poly) peptide chains, are associated with neurodegenerative
illnesses such as Alzheimer's and Parkinson's diseases, for which there are no cures. The …

Interest in peptide‐based supramolecular materials has grown extensively since the 1980s
and the application of computational methods has paralleled this. These methods contribute …

Biocatalysis is a key technology enabling plastic recycling. However, despite advances
done in the development of plastic-degrading enzymes, the molecular mechanisms that …