NDLI: Microhydration of alanine in gas phase studied by quantum chemical method and ABEEMσπ/MM fluctuating charge model

Content Provider	Springer Nature Link
Author	Liu, Cui Lu, Li nan Gong, Li dong
Copyright Year	2013
Abstract	A fluctuating charge interaction potential function for alanine-water was constructed in the spirit of newly developed ABEEMσπ/MM(atom-bond electronegativity equalization method at the σπ level fused into molecular mechanics). The properties of gaseous neutral alanine-(H$_{2}$O)$_{ n }$(n=1–7) clusters were systematically investigated by quantum mechanics(QM) and the constructed ABEEMσπ/MM potential, such as conformations, hydrogen bonds (H-bonds), interaction energies, charge distributions, and so on. The results of ABEEMσπ/MM model are in fair agreement with those of QM and available experimental data. For isolated alanine, compared with those of experimental structure, the average absolute deviations(AAD) of bond length and bond angle are 0.002 nm and 1.4°, respectively. For alanine-water clusters, the AAD of interaction energies and H-bond lengths are only 3.77 kJ/mol and 0.012 nm, respectively, compared to the results of MP2/aug-cc-pVDZ//MP2/6-311+G$^{**}$ method. The ABEEMσπ charges fluctuate with the changing conformation of the system, and can accurately and reasonably reflect the interpolarization between water and alanine. The presented alanine-water potential function may provide a basis for further simulations on related aqueous solutions of biomolecules.
Starting Page	344
Ending Page	350
Page Count	7
File Format	PDF
ISSN	10059040
Journal	Chemical Research in Chinese Universities
Volume Number	29
Issue Number	2
Language	English
Publisher	Jilin University and The Editorial Department of Chemical Research in Chinese Universities
Publisher Date	2013-03-28
Publisher Place	Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Alanine-water cluster Chemistry/Food Science Analytical Chemistry Quantum chemical calculation Physical Chemistry Inorganic Chemistry ABEEMσπ/MM fluctuating charge model Interaction energy Hydrogen bond Organic Chemistry
Content Type	Text
Resource Type	Article
Subject	Chemistry Education

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