Dissociation Energy Computations for Saline Bonds Implied in Interactions Mediated by Peptidoglicans |
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| Authors: | Simona Muntean Ludovic Kurunczi Cristian Bologa Gheorghe Ilia Zeno Simon |
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| Affiliation: | 1. Institute of Chemistry Timisoara of Romanian Academy, B-dul Mihai Viteazul 24, 300223 Timisoara, Romania;2. University of Medicine and Pharmacy “Victor Babes”, Faculty of Pharmacy, E. Murgu 2-4, 300034 Timisoara, Romania;3. University of New Mexico, School of Medicine, Office of Biocomputing BSMB B61, NM 87131 Albuquerque, USA |
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| Abstract: | Summary: Dissociation energy and hydration energy calculations, in water solution, are presented for saline bonds mediated by Ca2+ and Mg2+ ions with Brőnstedt type bases ( COO , OSO3 , OH). A computationally intensive method, Polarisable Continuum Model (PCM) using 6-31G* basis set, was applied. Hydration energies were computed by various methods, as well as dissociation energies of some L2M complexes. L2Ca complexes result as more stable against dissociation than L2Mg complexes. Hydration energy calculation results, for some of the methods, here used, seem rather reliable as compared to experimental results. |
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| Keywords: | dissociation energy hydration energy intercellular interaction peptidoglycans saline bond |
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