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Computing a molecular shortcut.

Computing a molecular shortcut

Chemists at the University of Houston at University Park have developed a computational method for theoretically predicting how strongly two particular molecules would bind together in the presence of a solvent. In the past, such predictions have been difficult to make because of the complexity of the interactions among the two binding molecules and the many solvent molecules. The Houston group, led by J. Andrew McCammon, has found a way to circumvent the problem by using a kind of "computational alchemy.'

First, the researchers compute the step-by-step behavior within a solvent of, say, a drug molecule already captured by a receptor molecule. Then the initial drug molecule is mathematically transformed into a new molecule with a slightly different structure. Again, the step-by-step behavior of this new receptor-drug combination is computed. When these data are combined with simulations of how the two drugs interact with the solvent when the receptor isn't present, the researchers can deduce whether the modified drug binds with a particular receptor more or less strongly than the original drug molecule. In this way they can determine how useful the new drug would be without having to compute exactly how this molecule binds with the receptor.
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Title Annotation:computational method for predicting how molecules would bind in the presence of a solvent
Publication:Science News
Date:May 10, 1986
Words:202
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