Date: Tue, 14 Nov 2017 20:18:06 +0530
Dear Sir/Ma'am
I have performed glucose dynamics in vacuum using parameter
(Mulliken,Lowedin,ESP,RESP and 0GA+ROH charges) that i got from orca and
Gaussian dft optimization of glucose molecule. In gas phase dynamics i have
found that the anomeric OH group is showing bonding to O(5) atom.
I am not able to understand the reason behind this binding. I have also
attached screenshot of glucose molecule.
Regards
Aashish Bhatt
PhD Scholar
INST, Mohali
India
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