02310nas a2200253   4500008004100000022001400041245015100055210006900206260009200275300001200367490000700379520138900386653001101775653000901786653000901795653000901804653002001813653001401833100001901847700001701866700002701883700001601910856013001926       2013                        eng d  a0892-702200aUnderstanding the orientation of water molecules around the phosphate and attached functional groups in a phospholipid molecule: a DFT-based study0 aUnderstanding the orientation of water molecules around the phos  a4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLANDbTAYLOR & FRANCIS LTDcOCT  a937-9550 v393 a<p>The adsorption of water molecules around a polar region (in particular around the phosphate moiety) in the phospholipid molecules is studied in this work. Phospholipid molecules with different functional groups are known to respond differently to the water molecules. Hence, we attempt to study the adsorption of water molecules around the phosphate group as a consequence of the change of functional group attached to the phosphate group, viz. phosphatidyl ethanolamine (PE), phosphatidyl choline (PC) and phosphatidyl glycerol (PG). As the latter is anionic in nature, the charge is compensated by Na+ counterion. Up to seven water molecules are adsorbed around the phosphate groups in model systems mimicking phospholipid molecule. The corresponding changes in the structural and electronic aspects are analysed. The significant difference between the PE and PC model systems is the formation of clathrate-like structure in the latter. Itisnoticed that as the number of water molecules increases to seven, both the hydrogen atoms in the water molecule participate in hydrogen bonding. However, in the PG model system, the charge-compensating counterion prevents the water molecule to form clathrate-like structures. The adsorption sites for water molecules are validated by density functional theory-based reactivity descriptors, viz. Fukui functions in the PE model system.</p>10acHelpG10aDMPC10aDMPE10aDMPG10aFukui functions10aHydration1 aMishra, Deepti1 aDas, Susanta1 aKrishnamurthy, Sailaja1 aPal, Sourav  uhttp://library.ncl.res.in/content/understanding-orientation-water-molecules-around-phosphate-and-attached-functional-groups-001794nas a2200169   4500008004100000022001400041245021300055210006900268260007100337300001400408490000800422520102600430100001701456700001601473700002601489856010901515       2013                        eng d  a1089-563900aUnderstanding the site selectivity in small-sized neutral and charged AI(n) (4 <= n <= 7) clusters using density functional theory based reactivity descriptors: a validation study on water molecule adsorption0 aUnderstanding the site selectivity in smallsized neutral and cha  a1155 16TH ST, NW, WASHINGTON, DC 20036 USAbAMER CHEMICAL SOCcSEP  a8691-87020 v1173 a<p>Aluminum clusters are now technologically important due to their high catalytic activity. Our present study on the small-sized aluminum clusters applies density functional theory (DFT)-based reactivity descriptors to identify potential sites for adsorption and eventual chemical reaction. Depending on symmetry, susceptibility of various type of reactive sites within a cluster toward an impending electrophilic and/or nucleophilic attack is predicted using the reactivity descriptors. In addition, the study devises general rules as to how the size, shape, and charge of the cluster influences the number of available sites for an electrophilic and/or nucleophilic attack. The predictions by reactivity descriptors are validated by performing an explicit adsorption of water molecule on Al clusters with four atoms. The adsorption studies demonstrate that the most stable water-luster complex is obtained when the molecule is adsorbed through an oxygen atom on the site with the highest relative electrophilicity.</p>1 aDas, Susanta1 aPal, Sourav1 aKrishnamurty, Sailaja  uhttp://library.ncl.res.in/content/understanding-site-selectivity-small-sized-neutral-and-charged-ain-4-0