Modulation of hydrogen bonding upon ion binding: Insights into cooperativity

Abstract

The impact due to the of presence of ions, such as Mg 21 , Na 1 , H 1 , Cl 2 , and OH 2 on hydrogen bonded clusters of increasing size (water, formamide, and acetamide [n 5 1-10]) in the context of associated cooperativity has been explored using density functinal theory (DFT) calculations. Sequential binding energies (SBE) rise on addition of monomer in case of parent clusters. SBE for ionic clusters are several times higher than that of parent clusters initially. This behavior is more dramatic on addition of either Mg 21 or H 1 compared to other ions. Interestingly, SBE of both parent and ionic clusters approach nearly uniform values beyond n 5 6 irrespective of kind of ion present in the cluster with the exception of magnesium.

A comprehensive conformational analysis of tryptophan, its ionic and dimeric forms

“…Cooperativity emerged as an important aspect in understanding the biological systems. It has been studied extensively not only in the context of hydrogen bonding, its prevalence and importance when several noncovalent interactions coexist has also been established . Noncovalent interactions such as cation‐π and π‐π interactions besides hydrogen bonding are subtly modulated, typically acting in concert and are important from a biological perspective.…”

“…It has been studied extensively not only in the context of hydrogen bonding, its prevalence and importance when several noncovalent interactions coexist has also been established. [39] Noncovalent interactions such as cation-p and p-p interactions besides hydrogen bonding are subtly modulated, typically acting in concert and are important from a biological perspective. For example, HB in combination with cation-p systems [40] or p-p stacking along with cation-p interaction [41] manifest striking cooperativity.…”

Fate of Sc-Ion Interaction With Water: A Computational Study to Address Splitting Water Versus Solvating Sc Ion

“…The reaction of transition metal ions, main-group atomic ions, and lanthanide ions with water molecules is studied using experimental methods ( Kauffman et al, 1985 ; Rosi et al, 1989 ; Dalleska et al, 1994 ; Trachtman et al, 1998 ; Cheng et al, 2007 ; Mo et al, 2007 ; Saha and Sastry, 2015a ). These studies have been followed by several detailed computational analyses on the nature of metal ions interacting with one, two, or more water molecules ( Rao et al, 2008 ; Neela et al, 2013a ; Neela et al, 2013b ; Mahadevi and Sastry, 2014 ; Magnera et al, 1989 ; Marinelli et al, 1989 ; Tilson et al, 1991 ; Irigoras et al, 1998 , Irigoras et al, 1999a ; Irigoras et al, 2000 ; Chiodo et al, 2004 ; Meng et al, 2012 ; Sharma et al, 2016 ). These studies have provided valuable insights into the coordination preferences of the corresponding metal ions.…”

On the origin of spurious errors in many-body expansion for water cluster

“…29 However, studies beyond fourbody term on large water clusters [30][31][32][33][34][35][36] are scarce, despite enormous studies on this topic. 10,11,[16][17][18] Non-additivity of interaction energy in a supramolecular assembly, [37][38][39][40][41][42][43][44][45][46][47][48][49] comprising non-covalent interactions, has become a topic of fundamental interest. This anomalous property of non-additivity can potentially be a causative factor for erroneous propagation of x-body terms in MBE.…”