Proteins are the molecular workhorses in a living organism. Their 3D structures are
animated by a multitude of equilibrium fluctuations and specific out-of-equilibrium motions …

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 …

Based on molecular dynamics simulations of four globular proteins in dilute aqueous
solution, with three different water models, we examine several, essentially geometrical …

Proteins interact with their aqueous surroundings, thereby modifying the physical properties
of the solvent. The extent of this perturbation has been investigated by numerous methods in …

Molecular dynamics simulations are used to contrast the supercooling and crystallization
behaviour of monatomic liquids that exemplify the transition from simple to anomalous …

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

The total free energy of a hydrated biomolecule and its corresponding decomposition of
energy and entropy provides detailed information about regions of thermodynamic stability …

It is believed that water around an intrinsically disordered protein or peptide (IDP) in an
aqueous environment plays an important role in guiding its conformational properties and …

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 …

The distribution and local structural order of hydration water in the proximity of intrinsically
disordered proteins/regions are investigated within the frame work of three-dimensional (3D) …