Specific ion effects (SIE), encompassing the Hofmeister Series, have been known for more
than 130 years since Hofmeister and Lewith's foundational work. SIEs are ubiquitous and …

The weighted ensemble (WE) strategy has been demonstrated to be highly efficient in
generating pathways and rate constants for rare events such as protein folding and protein …

Heterogeneous catalysts are often composite materials synthesized via several steps of
chemical transformation, and thus the atomic structure in composite is a black-box. Herein …

In eukaryotes, the dynamic assembly of microtubules (MT) plays an important role in
numerous cellular processes. The underlying mechanism of GTP triggering MT assembly is …

The progress toward understanding the molecular basis of Alzheimers's disease is strongly
connected to elucidating the early aggregation events of the amyloid-β (Aβ) peptide …

Herein, for the first time, a novel truncation strategy for aptamers' sequences based on
molecular docking was reported for the first time. T-2 toxin and AFB 1 aptamers were …

We introduce a novel approach to sample the canonical ensemble at constant temperature
and applied electric potential. Our approach can be straightforwardly implemented into any …

High internal surface areas, an asset that is highly sought after in material design, has
brought metal–organic frameworks (MOFs) to the forefront of materials research. In fact, a …

When polymer chains are grafted to solid surfaces at sufficiently high density, they form
brushes that can modify the surface properties. In particular, polymer brushes are …

Provides hands-on knowledge enabling students of and researchers in chemistry, biology,
and engineering to perform molecular simulations This book introduces the fundamentals of …