[11-II-2013]
Hi everybody,
I apologise for submiting the question to the general amber users list, but by doing this maybe I get a bigger audience between people working with carbohydrates.
I am planning to run some tests using the RESP set of charges for glucose anomers that were derived in the paper:
"Use of Locally Enhanced Sampling in Free Energy Calculations: Testing and Application to the alpha => beta Anomerization of Glucose"
J. Am. Chem. Soc. 1998, 120, 5771-5782.
The charges are available for alpha and beta anomers in Table 1, but only a few atom names are shown in Figure 1.
As can be seen, the charges for 1H6 and 2H6 (H61 and H62 in Glycam06h) are different but I cannot identify which is which in the 3D structure. This point was not important in Glycam06 because H61 and H62 have charge = 0.00 but it's not the case now and I would need to know to correctly assign the right charge to the right Hydrogen atom.
Can I assume that 1H6 and 2H6 names in the paper are in agreement to Glycam06 atom names H61 and H62?
Any help will be welcome.
Thank you very much.
Kepa K.
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Received on Mon Feb 11 2013 - 06:00:05 PST
