Molecular force field approaches are widely adopted in computationally investigating specific interactions of various biomolecules with many atoms. However, conventional force fields are not capable of reproducing the polarization effect which is caused by the redistribution of electron densities in response to environmental changes. This polarization effect may become important in photosynthetic pigment-protein complexes because the protein may induce stochastic charge fluctuations of chromophores. Therefore, conventional non-polarizable force fields might have the limited utility in simulating photosynthetic pigment-protein complexes. Here, we will show the performance of conventional molecular force field approaches in modeling the Fenna-Matthews-Olson complex, as a representative example of photosynthetic pigment-protein complexes. In addition, we will discuss the extent to which more advanced molecular force fields are needed.

Molecular force field approaches for modeling photosynthetic pigment-protein complex

244th National Meeting (2012)

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