COMBINED ON-LATTICE/OFF-LATTICE OPTIMIZATION METHOD FOR RIGID BODY DOCKING
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United States of America Patent
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Nov 29, 2012
app pub date -
Dec 2, 2010
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Dec 2, 2009
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Abstract
The invention provides a method of sampling conformation space for an interacting pair comprising (a) an approaching body characterized by an approaching body quaternion and (b) a central body characterized by a central body quaternion, wherein the interacting pair is characterized by an energy and a center of mass vector, the method comprising: (i) performing a first minimization of the energy by varying the approaching body quaternion through off-lattice transformations and then, sequentially, (ii) performing a first translation of the approaching body toward the central body along the center of mass vector, wherein the translation consists of an on-lattice transformation.
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