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Molecular machines: Radical attraction of like charges

✍ Scribed by Anderson, Harry L.

Book ID
109912907
Publisher
Nature Publishing Group
Year
2010
Tongue
English
Weight
426 KB
Volume
2
Category
Article
ISSN
1755-4330

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A new method for generating atom-centered charges for use in condensed phase computer simulations is presented, which is based on a Ε½ . restrained electrostatic potential RESP procedure. Charges are calculated from a least-squares fit to the quantum mechanical electrostatic potential with a restrain