Sudhir K. Sahoo

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We report here the development of hybrid quantum mechanics/molecular mechanics (QM/MM) interface between the plane-wave density functional theory based CPMD code and the empirical force-field based GULP code for modeling periodic solids and surfaces. The hybrid QM/MM interface is based on the electrostatic coupling between QM and MM regions. The interface(More)
Aegle marmelos fruit, leaf and bark, are traditionally used for treatment of diabetes, liver toxicity, fungal infection, microbial infection, inflammation and pyrexia. In the present study, an attempt has been made to ferment the A. marmelos fruit juice and evaluate its nutritional and antioxidant potential as well as its sensory attributes. The nutritional(More)
A modified CHARMM force-field (ZHB potential) with low point charges for silica was previously proposed by Zimmerman et al. (J. Chem. Theory Comput. 2011, 7, 1695). The ZHB potential is advantageous for quantum mechanics/molecular mechanics simulations as it minimizes the electron spill-out problems. In the same spirit, here we propose a modified ZHB(More)
The present investigation concerned with formulation design and evaluation of oral sustained release matrix tablets of Didanosine (DDI) prepared by direct compression method using various proportion of release retarding polymer viz; HPMC K 15. The prepared tablets were evaluated for weight variation, percentage friability, hardness and in vitro dissolution(More)
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