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Publication Metadata only Monte Carlo simulations of a magnesium ion in liquid ammonia(1992-05-15) Supot Hannongbua; Bernd M. Rode; Mahidol University; University of InnsbruckAn infinitely dilute solution of Mg(II) in ammonia solution is studied by Monte Carlo simulations for two temperatures, using a newly developed Mg(II)-ammonia potential function based on ab initio calculations with a DZP basis set. The structure... of the solution is described by radial and angular distribution functions (RDF). The first shell coordination number of 8 remains constant upon increasing the temperature from 235 to 277 K. A small peak is observed in the Mg(II)-nitrogen RDF between the firstPublication Metadata only Quantitative structure-property relationship study of spectral properties of green fluorescent protein with support vector machine(2013-01-05) Chanin Nantasenamat; Kakanand Srungboonmee; Saksiri Jamsak; Natta Tansila; Chartchalerm Isarankura-Na-Ayudhya; Virapong Prachayasittikul; Mahidol University; Prince of Songkla University. Such descriptors were mapped onto a higher dimensional space via kernel functions (e.g. linear, polynomial and radial basis function kernels) and learning is then performed using SVM. The predicted spectral properties were well correlated with their experimentalPublication Metadata only The hydration structure of 18-crown-6/K+complex as studied by Monte Carlo simulation using ab initio fitted potential(2006-09-01) Sriprajak Krongsuk; Teerakiat Kerdcharoen; Supot Hannongbua; Center for Nanoscience and Nanotechnology; Mahidol Universitythe structural properties of the complex in an aqueous solution using the Monte Carlo simulation method. The radial distribution function (RDF) centered at K+to the oxygen atom of water shows a sharp first peak at 2.88 Å. The corresponding coordination number...The intermolecular potential between a 18-crown-6/K+complex and a water molecule is derived from 1200 energy points obtained from quantum chemical calculations using the 6-31G** basis set. The ab initio fitted potential was then applied to study