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| Title | Speaker |
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| Measuring effective interactions between molecules with atomistic simulations | Berk Hess |
| Location | Time and Date |
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| PDC seminar room, Teknikringen 14, level 3 | 14.30-15.30, 2010-09-22 (Wed) |
| Abstract |
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| In the past decades molecular simulation has developed into a powerful tool that can provide detailed information that is often complementary to experiments. A good example of this is the effective interaction between molecules mediated by the environment, for instance a solvent. Although experiments can provide very accurate measures of effective interactions, the information is usually some ensemble average. With molecular simulation effective interactions between two (or more) molecules can be calculated and different contributions can be identified. In this talk several equilibrium and non-equilibrium techniques for determining effective interactions will be presented. The following applications will be shown: solvent mediated interactions between ions and between ions and a protein, interactions of small solutes with a polymer matrix and peptides partitioning to the water liquid-vapor interface. These applications also nicely illustrate the capabilities and limits of current (classical) force fields. |
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