Aaftaab Sethi

Abstract Protein hydration plays a vital role in many biological functions and molecular simulations are frequently used to study the effect of protein hydration at the atomic level. However, the accuracy of these simulations has often been highly sensitive to the water model used, a phenomenon best known in the case of intrinsically disordered proteins. In the present study, we investigated the extent to which the choice of water model alters the behavior of complex networks of transport tunnels.

Metal-free construction of aminated isoquinoline frameworks from 2-(2-oxo-2-arylethyl) benzonitrile in an aqueous medium† Himanshi Sharma,‡a Manoj Kumar, ‡a Aaftaab Sethi,ab Poonam c and Brijesh Rathi *ab Abstract Herein, we report a metal/additive-free protocol for the activation of nitrile towards nucleophilic addition and subsequent annulation under an aqueous medium for the first time.

Metal-free construction of aminated isoquinoline frameworks from 2-(2-oxo-2-arylethyl) benzonitrile in an aqueous medium Himanshi Sharma, Manoj Kumar, Aaftaab Sethi, Poonam Singh and Brijesh Rathi Abstract Herein, we report a metal/additive-free protocol for the activation of nitrile towards the nucleophilic addition and subsequent annulation under an aqueous medium for the first time.