Hybrid quantum mechanical/molecular mechanical force field development for large flexible molecules. A molecular dynamics study of 18-crown-6
- Pacific Northwest Lab., Richland, WA (United States)
We present a hybrid quantum mechanical/molecular mechanical (QM/MM) molecular dynamics study of 18-crown-6 (18c6) in both polar hydrogen bonding and nonpolar solvents. The QM/MM method described here is based on our previous QM/MM study of K{sup +}/18c6 which employed the semiempirical AM1 method for 18c6 and the SPC/e model for H{sub 2}O. We improve our previous QM/MM method by including MM torsion terms to better describe the energetics of OCCO and COCC rotamers. The torsion terms are parametrized against the ab initio calculations of Jaffe et al. for 1,2-dimethoxyethane. The resulting torsion-modified AM1 Hamiltonian is used with our previous QM/MM parameters to describe the conformational energetics of free 18c6 in both H{sub 2}O and CCl{sub 4}. 71 refs., 17 figs., 3 tabs.
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC06-76RL01830
- OSTI ID:
- 81415
- Journal Information:
- Journal of Physical Chemistry, Journal Name: Journal of Physical Chemistry Journal Issue: 13 Vol. 99; ISSN JPCHAX; ISSN 0022-3654
- Country of Publication:
- United States
- Language:
- English
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