The basicity constant, or pKb, is an intrinsic physical property of bases that gives a measure
of its proton affinity in macroscopic environments. While the pKb is typically defined in …

Abstract Properties of polyhydroxycompounds, such as sugars and polyols, which are used
to stabilize various pharmaceuticals and biological objects during freezing, desiccation, and …

Water structure is the key in such diverse processes as protein folding, catalysis of chemical
reactions, and stability of pharmaceuticals and biopharmaceuticals. In the current …

We performed first-principles molecular dynamics simulations to study the process of water
oxidation by the iron-based molecular catalyst [Fe (OTf) 2 (bpbp)](OTf …

The fluctuation dynamics of amine stretching frequencies, hydrogen bonds, dangling N–D
bonds, and the orientation profile of the amine group of methylamine (MA) were investigated …

DFT methods have been used to investigate base‐assisted effects on proton‐transfer
reactions, including the cleavage of C–H bonds in metal‐catalyzed organic synthesis. Anion …

We present the characteristic proton transfer process from water to the pyrazole anion,
infrared signatures of hydroxyl groups and the free energy profile of the process in aqueous …

The phenomenon of proton transfer from water to six N-heterocyclic anions and free energy
landscapes of this process are studied using both electronic structure calculations and first …

Water play an important role in many structural and physicochemical properties of
lyophilized proteins. Molecular dynamics simulations were employed to study the explicit …