Modulation of intra- and inter-sheet interactions in short peptide self-assembly by acetonitrile in aqueous solution

Deng Li¹, Zhao Yurong¹, Zhou Peng¹, Xu Hai^{1, †,}, Wang Yanting^{2, 3, ‡,}

RDFs between different groups of solvents and peptides in the proto-fibril simulations in different solutions: panels (a), (c), and (e) are the results between water and nonpolar side chain (g_OW−CG2(r)), between water and nitrogen on backbone (g_OW−N(r)), and between water and oxygen on backbone (g_OW−O(r)), respectively; panels (b), (d), and (f) are the results between nonpolar group of ACN and nonpolar side chain (g_CT−CG2(r)), between polar group of ACN and nitrogen on backbone (g_NZ−N(r)), and between polar group of ACN and oxygen on backbone (g_NZ−O(r)), respectively.