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The guanidine moiety of arginine side chains in proteins is often close to branched aliphatic side chains. We used the dispersion-corrected ωB97X-D density functional to calculate the interaction ...
Computational Details As commonly used in calculations, methylguanidine, mGdn, and methyl guanidinium ion, mGdnH +, were representing Arg side chains, while acetic acid, HAc, and acetate ion, Ac –, ...