Dibyendu Bandyopadhyay

TL;DR: It is suggested that urea is able to substitute for water in the hydrogen-bonded network nicely without breaking the tetrahedral, hydrogen- bonded structure of water.

TL;DR: Detailed molecular dynamics simulations employing different state-of-the-art force fields find a common framework for comparing structural orders and density anomalies as obtained from different water models, unifying apparently disparate results from different models and emphasizing the importance of hydrogen bonding in determining anomalous properties and the structure of water.

TL;DR: All-atom molecular dynamics simulations are employed to investigate the effect of GdmCl concentration on the like-charge ion-pair formation of guanidinium ions (Gdm(+)), and it is demonstrated that the presence of chloride ions, not Gdm(+), in the first solvation shell of water causes the distortion in the hydrogen-bonding network of water.

TL;DR: The potential of mean force between water and the surface as a function of the distance from the surface has been analyzed in terms of direct interaction and induced contribution, which shows unusual effect of plate hydrophobicity on the solvent induced PMF.

TL;DR: Structural characteristics of the two aqueous solutions of two structurally similar, biologically important molecules, namely, tert-butyl alcohol (TBA) and trimethylamine- N-oxide, are found to be dramatically different by analyzing radial distribution functions, preferential solvation factors, and the number of nearest neighbors.