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Expanding Molecular Dynamics Simulations to the NMR Time Scale. I. Studies of Conformational Interconversions of 1, 1-Difluoro-4.4-Dimethylcycloheptane Using MM3-MD.
Fanbing Li
Weili Cui
Norman L. Allinger
Published in:
J. Comput. Chem. (1994)
Keyphrases
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molecular dynamics simulations
molecular dynamics
high level
data mining
coarse grained
nmr spectra