Abstract—The use of mathematical functions to model the topology of conformational potential energy surfaces (PES) is an alternative to more computer-intensive electronic structure calculations, but the choice and complexity of mathematical functions are crucial in achieving more accurate results. This paper presents an improved model to model the topology of three amino acid diamide PESs, through a linear combination of a Fourier series and a mixture of Gaussian functions. Results yield a significantly small error, with an average RMSE of 2.9786 kJ·mol-1 for all fits, which suggest that these functions may accurately represent the topology of the PESs, with minimal error. This study lays a preliminary assessment for mathematical representation of amino acid PES, with less number of parameters. This may also be used to assess the conformational stability of peptides, in relation to its component amino acids.
Index Terms—Potential energy surfaces, conformational analysis, mathematical modeling, numerical analysis, peptide structure prediction.
John Justine S. Villar and Adrian Roy L. Valdez are with the Scientific Computing Laboratory, Department of Computer Science, University of the Philippines, Diliman, 1101 Quezon City, Philippines (e-mail: john_justine.villar@upd.edu.ph, alvaldez@dcs.upd.edu.ph).
Anita Ragyánszki and Béla Viskolcz are with the Institute of Chemistry, Faculty of Materials Science and Engineering, University of Miskolc, H-3515 Miskolc-Egyetemváros, Hungary (e-mail: anita8602@yahoo.com, bela.viskolcz@uni-miskolc.hu).
David Setiadi and Imre G. Csizmadia are with the Department of Chemistry, University of Toronto, M5S 3H6 Toronto, Ontario, Canada (e-mail: davidsetiadi@yahoo.com, icsizmad@rogers.edu).
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Cite: John Justine S. Villar, Anita Rágyanszki, David Setiadi, Béla Viskolcz, Imre G. Csizmadia, and Adrian Roy L. Valdez, "A Mathematical Model for Analytical Fitting of Amino Acid Diamide Conformational Potential Energy Surfaces," International Journal of Chemical Engineering and Applications vol. 8, no. 2, pp. 87-91, 2017.
