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Effects of counterions and solvents on the geometrical and vibrational features of dinucleoside-monophosphate (dNMP): case of 3',5'-dideoxycytidine-monophosphate (dDCMP)

Autor: Alain Minguirbara, Berthelot Saïd Duvalier Ramlina Vamhindi, Mama Nsangou, Steve Jonathan Koyambo-Konzapa

Publikováno v: Journal of molecular modeling. 26(5)

The effects of the interaction of the monovalent (Li+, Na+, K+) and divalent (Mg2+) counterions hexahydrated (6H2O), with the PO2− group, on the geometrical and vibrational characteristics of 3', 5'-dDCMP, were studied using the DFT/B3LYP/6-31++G(d

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5e00a6266042f78e179ef2cca1562c47
https://pubmed.ncbi.nlm.nih.gov/32285211

DFT study of geometrical and vibrational features of a 3',5'-deoxydisugar-monophosphate (dDSMP) DNA model in the presence of counterions and solvent

Autor: Alain Minguirbara, Mama Nsangou

Publikováno v: Journal of molecular modeling. 24(4)

The B3LYP/6–31++G* theoretical level was used to study the influence of various hexahydrated monovalent (Li+, Na+, K+) and divalent (Mg2+) metal counterions in interaction with the charged PO2− group, on the geometrical and vibrational characteri

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::205cf2aad20e35a6209bec9ded1312e8
https://pubmed.ncbi.nlm.nih.gov/29516189

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DFT investigation on the structural and vibrational behaviours of the non-protein amino acids in hybrid explicit/continuum solvent: a case of the zwitterions γ-aminobutyric and α - aminoisobutyric acids.

Autor: Dague Y; Higher Teacher's Training College, The University of Maroua, P.O. Box 46, Maroua, Cameroon., Koyambo-Konzapa SJ; Laboratoire Matière, Energie et Rayonnement (LAMER), Université de Bangui, P.O. Box 1450, Bangui, Central African Republic. koyamboj@yahoo.fr., Nose H; School of Chemistry and Material Science, The Technical University of Kenya, Nairobi, 52428-00200, Kenya., Minguirbara A; Higher Teacher's Training College, The University of Maroua, P.O. Box 46, Maroua, Cameroon., Nsangou M; Higher Teacher's Training College, The University of Maroua, P.O. Box 46, Maroua, Cameroon. mnsangou1@gmail.com.; Department of Physics, Faculty of Sciences, University of Ngaoundere, P.O. Box 454, Ngaoundere, Cameroon. mnsangou1@gmail.com., Amolo G; Materials Modeling Group, School of Physics and Earth Science, The Technical University of Kenya, Nairobi, 52428-00200, Kenya.

Publikováno v: Journal of molecular modeling [J Mol Model] 2023 Dec 29; Vol. 30 (1), pp. 17. Date of Electronic Publication: 2023 Dec 29.