Yonsei University · Biochemistry, Genetics and Molecular Biology
Professor Kyoung Tai No's research lab specializes in computational and theoretical chemistry, focusing on molecular electronic structure, atomic charge distribution, and intermolecular interactions. The lab develops and applies advanced quantum chemical methods—such as modified partial equalization of orbital electronegativity (PEOE) and polarizable continuum models (PCM)—to study the electronic properties and stability of biomolecular systems, including polypeptides and ionic pairs in solution. Their work also extends to lattice dynamics in microporous materials like zeolites and the quantitative prediction of molecular properties such as polarizability and autoignition temperature through QSPR modeling.
Figures are computed from collected data and may differ slightly.
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTDetermination of net atomic charges using a modified partial equalization of orbital electronegativity method. 1. Application to neutral molecules as models for polypeptidesKyoung Tai. No, J. Andrew. Grant, and Harold A. ScheragaCite this: J. Phys. Chem. 1990, 94, 11, 4732–4739Publication Date (Print):May 1, 1990Publication History Published online1 May 2002Published inissue 1 May 1990https://pubs.acs.org/doi/10.1021/j100374a066https://doi.org/10.1021/
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTDetermination of net atomic charges using a modified partial equalization of orbital electronegativity method. 2. Application to ionic and aromatic molecules as models for polypeptidesKyoung Tai. No, J. Andrew. Grant, Mu Shik. Jhon, and Harold A. ScheragaCite this: J. Phys. Chem. 1990, 94, 11, 4740–4746Publication Date (Print):May 1, 1990Publication History Published online1 May 2002Published inissue 1 May 1990https://pubs.acs.org/doi/10.1021/j100374a0
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTAn empirical method to calculate average molecular polarizabilities from the dependence of effective atomic polarizabilities on net atomic chargeKyoung Tai No, Kwang Hwi Cho, Mu Shik Jhon, and Harold A. ScheragaCite this: J. Am. Chem. Soc. 1993, 115, 5, 2005–2014Publication Date (Print):March 1, 1993Publication History Published online1 May 2002Published inissue 1 March 1993https://pubs.acs.org/doi/10.1021/ja00058a056https://doi.org/10.1021/ja00058a056
To investigate the stability of ionic pairs in aqueous solution, polarizable continuum-model (PCM) ab initio molecular orbital calculations were carried out. Ion pairs formed from three organic ions, methylacetate, methylammonium, and guanidinium, were treated. The methylacetate ion pair forms a stable complex when the two methyl groups are in contact. When the charged groups of methylacetate and methylammonium are in contact, this pair does not form a stable complex in aqueous solution. When th
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTLattice vibrational calculation of A-type zeolite using the pseudolattice methodKyoung Tai No, Dong Han Bae, and Mu Shik JhonCite this: J. Phys. Chem. 1986, 90, 9, 1772–1780Publication Date (Print):April 1, 1986Publication History Published online1 May 2002Published inissue 1 April 1986https://pubs.acs.org/doi/10.1021/j100400a009https://doi.org/10.1021/j100400a009research-articleACS PublicationsRequest reuse permissionsArticle Views141Altmetric-Citatio
Regression models that are useful for the explanation and prediction of autoignition temperatures of diverse compounds were provided by a quantitative structure–property relationships study (QSPR).
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTTheoretical studies on acidity and site selectivity of cations in faujasite zeoliteKyoung Tai No, Hakze Chon, Taikyue Ree, and Mu Shik JhonCite this: J. Phys. Chem. 1981, 85, 14, 2065–2070Publication Date (Print):July 1, 1981Publication History Published online1 May 2002Published inissue 1 July 1981https://pubs.acs.org/doi/10.1021/j150614a023https://doi.org/10.1021/j150614a023research-articleACS PublicationsRequest reuse permissionsArticle Views130Altm
The Hippo pathway is an important signaling pathway modulating growth control and cancer cell proliferation. Dysregulation of the Hippo pathway is a common feature of several types of cancer cells. The modulation of the interaction between yes-associated protein (YAP) and transcriptional enhancer associated domain (TEAD) in the Hippo pathway is considered an attractive target for cancer therapeutic development, although the inhibition of PPI is a challenging task. In order to investigate the hot
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTA Simple Functional Representation of Angular-Dependent Hydrogen-Bonded Systems. 1. Amide, Carboxylic Acid, and Amide-Carboxylic Acid PairsKyoung Tai No, Oh Young Kwon, Su Yeon Kim, Mu Shik Jhon, and Harold A. ScheragaCite this: J. Phys. Chem. 1995, 99, 11, 3478–3486Publication Date (Print):March 1, 1995Publication History Published online1 May 2002Published inissue 1 March 1995https://pubs.acs.org/doi/10.1021/j100011a013https://doi.org/10.1021/j100011
Abstract The net atomic charge parameters for halogen atoms and the atoms in aromatic molecules have been determined by the modified partial equalization of orbital electronegativity method. The same parameters are used for the halogen atoms both in aromatic and nonaromatic systems. The calculated dipole moments of haloalkanes agree well with experiment, but those of the halogenated aromatic molecules do not reproduce the experimental values as well as those of the haloalkanes; in particular, th
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