Torsional anharmonicity in the conformational thermodynamics of flexible molecules
We present an algorithm for calculating the conformational thermodynamics of large, flexible molecules that combines ab initio electronic structure theory calculations with a torsional path integral Monte Carlo (TPIMC) simulation. The new algorithm overcomes the previous limitations of the TPIMC met...
| Prif Awduron: | , |
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| Fformat: | Journal article |
| Iaith: | English |
| Cyhoeddwyd: |
2005
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