Understanding Conformational Entropy in Small Molecules
نویسندگان
چکیده
The calculation of the entropy flexible molecules can be challenging, since number possible conformers grow exponentially with molecule size and many low-energy may thermally accessible. Different methods have been proposed to approximate contribution conformational molecular standard entropy, including performing thermochemistry calculations all stable conformations developing empirical corrections from experimental data. We performed conformer sampling on over 120,000 small generating some 12 million conformers, develop models predict across a wide range molecules. Using insight into nature disorder, our cross-validated physically motivated statistical model gives mean absolute error ?4.8 J/mol·K or under 0.4 kcal/mol at 300 K. Beyond predicting entropies free energies, implies high degree correlation between torsions in most molecules, often assumed independent. While individual dihedral rotations low energetic barriers, shape chemical functionality necessarily correlate their torsional degrees freedom hence restrict immensely. Our simple capture these correlations advance understanding entropy.
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ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2021
ISSN: ['1549-9618', '1549-9626']
DOI: https://doi.org/10.1021/acs.jctc.0c01213