The structure and function of biomolecules are strongly influenced by their hydration shells.
Structural fluctuations and molecular excitations of hydrating water molecules cover a broad …

Cell theory, as formulated by Theodor Schwann in 1839, introduced the idea that the cell is
the main structural unit of living nature. Later, in solving the problem of cell multiplication …

As water is an essential ingredient in protein structure, dynamics, and functioning,
knowledge of its behavior near proteins is crucial. We investigate water dynamics around …

Interactions between water and biomolecules can significantly change the former's
structural, dynamic, and thermodynamic properties relative to the bulk. Experimental …

The mechanism by which arthropods (eg, spiders and many insects) can produce silk fibres
from an aqueous protein (fibroin) solution has remained elusive, despite much scientific …

Exploring the conformational properties of amyloid β (Aβ) peptides and the role of solvent
(water) in guiding the dynamical environment at their interfaces is crucial for microscopic …

In this study, we investigate the conformational characteristics of full-length Aβ42 peptide
monomers in the presence of Na+ and Zn2+ metal ions using atomistic molecular dynamics …

The interaction between protein and water plays a pivotal role in shaping the structure,
dynamics, and function of biomacromolecules. A comprehensive understanding of this …

It is believed that the self-assembly of amyloid beta (Aβ) peptides in the brain is the cause of
Alzheimer's disease. Atomistic molecular dynamics simulations of aqueous solutions of Aβ …

Virtual screening, a conventional in-silico approach to design an RNA aptamer against
target proteins require huge RNA library containing 1010 to 1015 combination of RNA …