<?xml version="1.0" encoding="UTF-8"?><xml><records><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Mishra, Deepti</style></author><author><style face="normal" font="default" size="100%">Pal, Sourav</style></author><author><style face="normal" font="default" size="100%">Krishnamurty, Sailaja</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Understanding the molecular conformations of Na-dimyristoylphosphatidylglycerol (DMPG) using DFT-based method</style></title><secondary-title><style face="normal" font="default" size="100%">Molecular Simulation</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">DFT</style></keyword><keyword><style  face="normal" font="default" size="100%">DMPG</style></keyword><keyword><style  face="normal" font="default" size="100%">molecular conformations</style></keyword><keyword><style  face="normal" font="default" size="100%">rotamer and hydration energy</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2011</style></year><pub-dates><date><style  face="normal" font="default" size="100%">AUG</style></date></pub-dates></dates><number><style face="normal" font="default" size="100%">11</style></number><publisher><style face="normal" font="default" size="100%">TAYLOR &amp; FRANCIS LTD</style></publisher><pub-location><style face="normal" font="default" size="100%">4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND</style></pub-location><volume><style face="normal" font="default" size="100%">37</style></volume><pages><style face="normal" font="default" size="100%">953-963</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;The molecular conformations of phospholipids comprising a lipid bilayer determine the physico-chemical properties of the latter. In this study, we attempt to understand the various possible conformations available for an anionic lipid molecule dimyristoylphosphatidylglycerol (DMPG) with Na as its charge-compensating cation. The various possible molecular orientations available for lipid molecule are analysed using a density functional theory-based method. Our study reveals a rich conformational space with two different types of glycerol body orientations, more commonly known as rotamers. Interestingly, this is in agreement with the molecular conformations proposed earlier by NMR studies on lipid monomer solutions. We demonstrate that these conformations are an outcome of delicate balance of electrostatic and van der Waals forces along with intra-molecular hydrogen bonds achieved by a critical combination of torsion angles. Na(+) ions are seen to interact predominantly with the oxygen atoms of the glycerol groups in tail and head along with that of phosphate oxygen atoms leading to a cage-like orientation of lipid molecule around the Na(+). Following the conformational analysis, we attempt to evaluate the electronic properties of few low-lying conformations. This study shows that though the water molecules screen the Na-O(lipid) interactions, they do not dramatically modify the Na-O(lipid) bond distances. The lipid conformation retains the cage-like structure around the Na(+) in the presence of water molecules. Some amount of charge transfer from the water molecules to Na ion is noted. The water molecules modify the phosphate-tail glycerol group interactions leading to a more stable Na-DMPG-H(2)O and Na-DMPG-4H(2)O complexes.&lt;/p&gt;</style></abstract><issue><style face="normal" font="default" size="100%">11</style></issue><custom3><style face="normal" font="default" size="100%">Foreign</style></custom3><custom4><style face="normal" font="default" size="100%">1.328
</style></custom4></record><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Kulkarni, Bhakti S.</style></author><author><style face="normal" font="default" size="100%">Mishra, Deepti</style></author><author><style face="normal" font="default" size="100%">Pal, Sourav</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Role of substituents on the reactivity and electron density profile of diimine ligands: a density functional theory based study</style></title><secondary-title><style face="normal" font="default" size="100%">Journal of Chemical Sciences</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">2</style></keyword><keyword><style  face="normal" font="default" size="100%">2 `-bipyridine</style></keyword><keyword><style  face="normal" font="default" size="100%">DFT</style></keyword><keyword><style  face="normal" font="default" size="100%">diimine</style></keyword><keyword><style  face="normal" font="default" size="100%">Reactivity descriptors</style></keyword><keyword><style  face="normal" font="default" size="100%">Ru-ligand interaction</style></keyword><keyword><style  face="normal" font="default" size="100%">substituent effects</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2013</style></year><pub-dates><date><style  face="normal" font="default" size="100%">SEP</style></date></pub-dates></dates><number><style face="normal" font="default" size="100%">5</style></number><publisher><style face="normal" font="default" size="100%">INDIAN ACAD SCIENCES</style></publisher><pub-location><style face="normal" font="default" size="100%">C V RAMAN AVENUE, SADASHIVANAGAR, P B \#8005, BANGALORE 560 080, INDIA</style></pub-location><volume><style face="normal" font="default" size="100%">125</style></volume><pages><style face="normal" font="default" size="100%">1247-1258</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;In this paper, we study the reactivity of diimines like 2, 2(')-bipyridine, 1, l0-phenanthroline and 1, 2, 4-triazines using density-based reactivity descriptors. We discuss the enhancement or diminution in the reactivity of these ligands as a function of two substituent groups, namely methyl (-CH3) group and phenyl (-C6H5) group. The global reactivity descriptors explain the global affinity and philicity of these ligands, whereas the local softness depicts the particular site selectivity. The inter-molecular reactivity trends for the same systems are analysed through the philicity and group philicity indices. The sigma-donor character of these ligands is quantified with the help of electron density profile. In addition, the possible strength of interaction of these ligands with metal ions is supported with actual reaction energies of Ru-L complexes.&lt;/p&gt;</style></abstract><issue><style face="normal" font="default" size="100%">5</style></issue><custom3><style face="normal" font="default" size="100%">Indian</style></custom3><custom4><style face="normal" font="default" size="100%">1.224
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