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Found 2 papers, 1 papers with code
System-specific parameter optimization for non-polarizable and polarizable force fields
The accuracy of classical force fields (FFs) has been shown to be limited for the simulation of cation-protein systems despite their importance in understanding the processes of life.
Better force fields start with better data -- A data set of cation dipeptide interactions
We present a data set from a first-principles study of amino-methylated and acetylated (capped) dipeptides of the 20 proteinogenic amino acids - including alternative possible side chain protonation states and their interactions with selected divalent cations (Ca$^{2+}$, Mg$^{2+}$ and Ba$^{2+}$).
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