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Development of a flexible intra- and intermolecular empirical potential function for large molecular systems
Tetsuro Oie,
Gerald M. Maggiora,
Ralph E. Christoffersen,
David J. Duchamp,
Tetsuro Oie
Departments of Chemistry and Biochemistry, University of Kansas, Lawrence, Kansas 66045, U.S.A.
Search for more papers by this authorCorresponding Author
Gerald M. Maggiora
Departments of Chemistry and Biochemistry, University of Kansas, Lawrence, Kansas 66045, U.S.A.
Departments of Chemistry and Biochemistry, University of Kansas, Lawrence, Kansas 66045, U.S.A.Search for more papers by this authorRalph E. Christoffersen
Departments of Chemistry and Biochemistry, University of Kansas, Lawrence, Kansas 66045, U.S.A.
Search for more papers by this authorDavid J. Duchamp
The Upjohn Company, Kalamazoo, Michigan 49001, U.S.A.
Search for more papers by this authorTetsuro Oie,
Gerald M. Maggiora,
Ralph E. Christoffersen,
David J. Duchamp,
Tetsuro Oie
Departments of Chemistry and Biochemistry, University of Kansas, Lawrence, Kansas 66045, U.S.A.
Search for more papers by this authorCorresponding Author
Gerald M. Maggiora
Departments of Chemistry and Biochemistry, University of Kansas, Lawrence, Kansas 66045, U.S.A.
Departments of Chemistry and Biochemistry, University of Kansas, Lawrence, Kansas 66045, U.S.A.Search for more papers by this authorRalph E. Christoffersen
Departments of Chemistry and Biochemistry, University of Kansas, Lawrence, Kansas 66045, U.S.A.
Search for more papers by this authorDavid J. Duchamp
The Upjohn Company, Kalamazoo, Michigan 49001, U.S.A.
Search for more papers by this authorAbstract
The development of a flexible intra- and intermolecular empirical potential function is described, which is designed for investigating the geometric structure of large molecular systems. The intramolecular components in the potential consist of harmonic bond stretching and angle bending terms, out-of-plane deformation terms, and torsional terms; intermolecular components include nonbonding, hydrogen bonding, and electrostatic terms. Bond lengths, angles, and torsional angles are predicted to within 2% of experiment, with most cases being within 1%. The suitability of the intermolecular potential was tested by crystal packing calculations; in all cases the results obtained were in excellent agreement with experiment.
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