Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 113, Issue 43, Pages 11656-11664Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp902710a
Keywords
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Funding
- National Institutes of Health [GM46736]
- Office of Naval Research [N00012-05-010538]
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The explicit polarization (X-Pol) method has been examined using ab initio molecular orbital theory and density functional theory. The X-Pol potential was designed to provide a novel theoretical framework for developing next-generation force fields for biomolecular simulations. Importantly, the X-Pol potential is a general method, which can be employed with any level of electronic structure theory. The present study illustrates the implementation of the X-Pol method using ab initio Hartree-Fock theory and hybrid density functional theory. The computational results are illustrated by considering a set of bimolecular complexes of small organic molecules and ions with water.:The computed interaction energies and hydrogen bond geometries are in good accord with CCSD(T) calculations and B3LYP/aug-cc-pVDZ optimizations.
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