In silico analytico-mathematical interpretation of biomacro-molecular assemblies for biomedical applications: Quantification of energy surfaces and molecular attributes using atomistic simulations

2^nd International Conference and Exhibition on Materials Science & Engineering

October 07-09, 2013 Hampton Inn Tropicana, Las Vegas, NV, USA

Pradeep Kumar, Yahya E. Choonara, Lisa C. du Toit and Viness Pillay

Accepted Abstracts: J Material Sci

Abstract :

Static-lattice atomistic simulations, in vacuum and solvent phase, have been used for the first time to quantify the in silico performance profile of various drug delivery devices and tissue engineering scaffolds. To date, we have successfully demonstrated the role of molecular mechanics energy relationships (MMER) towards the interpretation and understanding of the mechanisms that control the formation, fabrication, selection, design, complexation, interaction, sterospecificity, and preference of various biomaterial systems for biomedical applications. We hereby present a very basic yet effective computational algorithm employing HyperChem TM 8.0.8 and ChemBio3D Ultra 11.0 programs, MM+ and Amber 3 force fields and Polak-Ribiere conjugate gradient. The representing examples that will be discussed during the presentation involve the molecular tectonics of polyelectrolyte complexes; the catalytic action of enzymes, pectinase and glucosidase on pectin and chitosan, respectively; the crosslinked- polymer morphologies; the protein-polysaccharide complexes; the enzyme-substrate complexes; the miscibility and properties of specific polymer/plasticizer and polymer/mucopeptide complexes; the effect of varying the plasticizer and crosslinking ion concentration on Young?s modulus and ultimate strain of the fibers; the justification of using a definite combination of polymers to meet the requirements of a ?drug delivery system with desired release profile?; the degree of esterification and the addition of Ca 2+ resulting in the formation of a mucin-pectin intermacromolecular network; the conformational profiles of the possible interactions involving polyamide-salts complexes; the possible mechanism of zero-order release from respective layers of a multi- layered system; the chelation energetics of EDTA with Cu(II)/Zn(II)-Amyloid-β-protein; and the nanoformation of the solvation properties of the emulsified polymers.

Biography :

Pradeep Kumar is a Lecturer of Pharmaceutics at Department of Pharmacy and Pharmacology, University of the Witwatersrand, South Africa, and a SARChI doctoral research candidate at Wits Advanced Drug Delivery Platform. He is working on biomaterial strategies for spinal cord injury interventions along with computational simulations inherent to synthesis and performance of polymer engineered devices. He is a recipient of Elsevier?s ISDN 2012 Scholarship, WCNR 2012 Executive Committee award, Elsevier?s NanoToday 2011 award, WITS Postgraduate Merit award (2011/12), and WITS Local Merit scholarship (2011/12). He has more than 50 high-impact peer-reviewed publications to his credit that include editorials, book chapters, research papers, and expert reviews.