Rapid advances in chemical synthesis and fabrication techniques have led to a boost in
manufacturing and design of novel nanostructured materials that exhibit unique and often …

Molecular dynamics (MD) simulations have become popular in materials science,
biochemistry, biophysics and several other fields. Improvements in computational resources …

Chitin, the most abundant aminopolysaccharide in nature, is an extracellular polymer
consisting of N-acetylglucosamine (GlcNAc) units. The key reactions of chitin biosynthesis …

Intrinsically disordered proteins rich in cationic amino acid groups can undergo Liquid-
Liquid Phase Separation (LLPS) in the presence of charge-balancing anionic counterparts …

Molecular dynamics simulations require barostats to be performed at a constant pressure.
The usual recipe is to employ the Berendsen barostat first, which displays a first-order …

The Tinker software, currently released as version 8, is a modular molecular mechanics and
dynamics package written primarily in a standard, easily portable dialect of Fortran 95 with …

Progress in the atomic-scale modeling of matter over the past decade has been tremendous.
This progress has been brought about by improvements in methods for evaluating …

High-surface-area, nanostructured carbon is widely used for encapsulating sulfur and
improving the cyclic stability of Li–S batteries, but the high carbon content and low packing …

All Gram-negative bacteria, mitochondria and chloroplasts have outer membrane proteins
(OMPs) that perform many fundamental biological processes. The OMPs in Gram-negative …

In this work we uncover a novel effect between concentration dependent ion pair formation
and anion stability at reducing potentials, eg, at the metal anode. Through comprehensive …