Comparison of a QM/MM force field and molecular mechanics force fields in simulations of alanine and glycine “dipeptides” (Ace‐Ala‐Nme and Ace‐Gly‐Nme) in water in relation to the problem of modeling the unfolded peptide backbone in solution
Abstract We compare the conformational distributions of Ace‐Ala‐Nme and Ace‐Gly‐Nme sampled in long simulations with several molecular mechanics (MM) force fields and with a fas...