The role of gold on N-isopropylacrylamide (NIPAM) for drug delivery: A density functional theory study

Authors

Dhonny P. Bacuyag ⋅ PH Physics Department, De La Salle University
Al Rey C. Villagarcia ⋅ PH Physics Department, De La Salle University
Nelson B. Arboleda ⋅ PH Physics Department, De La Salle University
Melanie Y. David ⋅ PH Physics Department, De La Salle University

Abstract

Binding of gold (Au) with N-isopropylacrylamide (NIPAM) was investigated using density functional theory (DFT). Geometrical structures were optimized using Gaussian09 with B3LYP/LANL2DZ level of calculation. Significant structural changes on NIPAM in terms of bond lengths, bond angles and dihedral angles were observed upon complexation with Au due to the redistribution of charges as shown by the detailed population analysis. These structural changes could affect the lower critical solution temperature (LCST) of NIPAM. This study provides significant findings for the implementation of NIPAM-Au for drug delivery.

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Issue

2014: Proceedings of the 32nd Samahang Pisika ng Pilipinas Physics Congress

Article ID

SPP2014-1A-02

Section

Condensed Matter Physics

Published

2014-10-17

How to Cite

[1]

DP Bacuyag, ARC Villagarcia, NB Arboleda, and MY David, The role of gold on N-isopropylacrylamide (NIPAM) for drug delivery: A density functional theory study, Proceedings of the Samahang Pisika ng Pilipinas 32, SPP2014-1A-02 (2014). URL: https://proceedings.spp-online.org/article/view/1790.