Proceedings of the National Academy of Sciences of the United States of America

About the PNAS Member Editor
Name Allinger, Norman L.
Location University of Georgia
Primary Field Chemistry
 Election Citation
Allinger is the world's foremost exponent of molecular mechanics which allows a priori calculation of molecular shape and molecular energetics. His extensive work over 20 years is widely cited and used in hundreds of laboratories all over the world, most recently in the context of drug-receptor and enzyme-substrate interactions.
 Research Interests
Why spend six months or a year doing complicated and difficult experiments if the question being asked can be answered by theoretical and/or computational methods in an afternoon? Of course, not all questions can be answered by computations and require experiments, but many now can be. Structures of molecules, including all of the bond angles and lengths, and the relative energies of the conformations can usually be calculated. Much of our effort has been devoted to solving the problem of determining accurate three-dimensional structures and the resulting energies, using both quantum mechanical and molecular mechanical methods. We now have sophisticated programs for carrying out the calculations and can examine the results using pictures on graphics screens. This makes the study of three-dimensional chemistry a lot easier than it used to be. We have applied such studies to both small and large molecules, up to proteins.

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