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So just what is chemistry? Do you remember the story about the group of blind men who encountered an elephant? Each one moved his hands over a different part of the elephant's body— the trunk, an ear, or a leg— and came up with an entirely different description of the beast. Chemi...
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ab initio quantum chemistry methods, or density functional theory are often used to provide optimized parameters for the molecular mechanics calculations and also provide an estimate of the electronic properties (electrostatic potential, polarizability, etc.) of the drug candidate that will influence bindi...
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