Chemistry Seminar:Associate Professor Amir Karton

Karton_Amir

Presenter

Associate Professor Amir Karton

School of Molecular Sciences
The University of Western Australia


Abstract

From   small   molecules   to   enzymes   and   2D   materials:   A computational chemistry journey into chemical reactivity

Molecular mechanism of the antioxidant Carnosine

Fig. 1. Molecular mechanism of the antioxidant Carnosine

In 1998 John Pople and Walter Kohn shared the Nobel Prize in Chemistry for the development of wave-function theory (WFT) and density-functional theory (DFT), respectively. In 2013 the Chemistry Nobel Prize was awarded to Martin Karplus, Michael Levitt, and Arieh Warshel for the development of multi-scale theories. These electronic structure methods cover a wide range of accuracy and applicability. WFT methods are very accurate and are applicable to small systems (containing dozens of atoms, Fig. 1), DFT methods are less accurate and are applicable to larger systems containing hundreds of atoms

(Fig. 2), and multi-scale methods are the least accurate but are applicable to very large systems such as proteins and enzymes (Fig. 3)

Catalytic reactions on graphene nanoflakes

Fig. 2. Catalytic reactions on graphene nanoflakes

In this computational chemistry journey, we will use this entire range of electronic structure methods to explore the molecular mechanisms of a variety of chemical phenomena. We use WFT methods to investigate molecular mechanisms underlying chemical reactivity in organic and inorganic systems, 1–4 and to computationally design potent antioxidants.5,6  We use DFT methods to explore carbon chemistry  and  2D  materials,7,8   and  multi-scale  methods  to  decipher  the  enzymatic mechanism of cholesterol oxidase.9,10

Enzymatic reaction mechanism of cholesterol oxidase

Fig. 3. Enzymatic reaction mechanism of cholesterol oxidase

References:

[1] A. A. Kroeger, A. Karton, J. Comput. Chem. 40, 630 (2019).
[2] A. Baroudi, A. Karton, Org. Chem. Front. 6, 725 (2019).

[3] A. Karton, M. Brunner, M.J. Howard, G.G. Warr, R. Atkin, ACS Sustain. Chem. Eng. 6, 4115 (2018).
[4] V.S. Thimmakondu, A. Karton, Phys. Chem. Chem. Phys. 19, 17685 (2017).
[5] A. Karton, R.J. O’Reilly, D.I. Pattison, M.J. Davies, L. Radom, J. Am. Chem. Soc. 134, 19240 (2012).
[6] F. Sarrami, L.-J. Yu, A. Karton, J. Comput. Aided Mol. Des. 31, 905 (2017). [7] K. Alhameedi, T. Hussain, D. Jayatilaka, A. Karton, Carbon 152, 344 (2019).
[8] T. Hussain, B. Mortazavi, H. Bae, T. Rabczuk, H. Lee, A. Karton, Carbon 147, 199 (2019).
[9] E. Golden, L.-J. Yu, F. Meilleur, M.P. Blakeley, A.P. Duff, A. Karton, A. Vrielink, Sci. Rep. 7, 40517 (2017).
[10] L.-J. Yu, E. Golden, N. Chen, Y. Zhao, A. Vrielink, A. Karton, Sci. Rep. 7, 17265 (2017).

Tagged in North Terrace campus, Physical Sciences, Chemistry, For current students, For researchers, Research seminar