caa a22 4500 605512922 CHVBK 20210128100657.0 cr unu---uuuuu 210128e20150801xx s 000 0 eng 10.1007/s00894-015-2718-x doi (NATIONALLICENCE)springer-10.1007/s00894-015-2718-x Solvent effects on the structures and vibrational features of zwitterionic dipeptides: L -diglycine and L -dialanine [Elektronische Daten] [Steve Koyambo-Konzapa, Alain Minguirbara, Mama Nsangou] Calculations were done by applying the B3LYP/6-31++G(d) method on the zwitterionic l-diglycine and l-dialanine to study the solvent effects on their structures and vibrational features. Three models of solvation (implicit, explicit, and explicit in implicit) were used and the subsequent resulting values compared. Even though both dipeptides surrounded by 12 water molecules seem sufficient to stabilize their zwitterionic characters, notably to avoid the proton transfer between the backbone (N t H 3 + $_{3}^{+}$ , COO −) groups, the hybrid model of solvation (explicit in implicit noted 12W/Continuum) appears to be in better agreement with available IR and Raman experiments than explicit and implicit models. The harmonic vibrational modes derived from geometry optimization of l-diglycine and l-dialanine in 12W/Continuum, agree with the available IR and Raman experimental values within 1 % for l-diglycine and 2 % for l-dialanine, and they appear more accurate than those found using the explicit model (12W). Graphical Abstract DFT/6-31++G∗ Optimized structures of L-diglycine (top) and L-dialanine (bottom) surrounded by 12 water molecules all embedded in a continuum Springer-Verlag Berlin Heidelberg, 2015 DFT (Density functional theory) nationallicence 6-31++G(d) nationallicence Solvent effects nationallicence Dipeptides nationallicence Koyambo-Konzapa Steve Centre for Atomic, Molecular Physics and Quantum Optics, Faculty of Science, The University of Douala, PO Box 8580, Douala, Cameroon aut Minguirbara Alain Higher Teacher's Training College, The University of Maroua, PO Box 46, Maroua, Cameroon aut Nsangou Mama Higher Teacher's Training College, The University of Maroua, PO Box 46, Maroua, Cameroon aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/8(2015-08-01), 1-12 1610-2940 21:8<1 2015 21 894 https://doi.org/10.1007/s00894-015-2718-x text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2718-x text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Koyambo-Konzapa Steve Centre for Atomic, Molecular Physics and Quantum Optics, Faculty of Science, The University of Douala, PO Box 8580, Douala, Cameroon aut NATIONALLICENCE 700 1- Minguirbara Alain Higher Teacher's Training College, The University of Maroua, PO Box 46, Maroua, Cameroon aut NATIONALLICENCE 700 1- Nsangou Mama Higher Teacher's Training College, The University of Maroua, PO Box 46, Maroua, Cameroon aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/8(2015-08-01), 1-12 1610-2940 21:8<1 2015 21 894