FAST MOLECULAR SOLVATION ENERGETICS AND FORCE COMPUTATION
The total free energy of a molecule includes the classical molecular mechanical energy (which is understood as the free energy in vacuum) and the solvation energy which is caused by the change of the environment of the molecule (solute) from vacuum to solvent. The solvation energy is important to th...
| Veröffentlicht in: | SIAM journal on scientific computing : a publication of the Society for Industrial and Applied Mathematics. - 1999. - 31(2010), 6 vom: 20. Jan., Seite 4524-4552 |
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| Format: | Aufsatz |
| Sprache: | English |
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2010
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| Zugriff auf das übergeordnete Werk: | SIAM journal on scientific computing : a publication of the Society for Industrial and Applied Mathematics |
| Schlagworte: | Journal Article |