Why the OPLS-AA force field cannot produce the beta-hairpin structure of H1 peptide in solution when comparing with the GROMOS 43A1 force field? Why the OPLS-AA force field cannot produce the beta-hairpin structure of H1 peptide in solution when comparing with the GROMOS 43A1 force field?
In this work, an attempt has been made to explore the problem by studying H1 peptide using four different models based on different force fields, water models and electrostatic schemes. The driving force for H1 peptide conformation transition and the reason why the OPLS-AA force field cannot ...
We carry out molecular dynamics simulations for pure liquid primary alcohols ranging from methanol to 1‐decanol under ambient conditions. Based on the OPLS‐AA force field with the L‐OPLS correction, we demonstrate that a few % increases in the partial charges deliver the realistic dynamics (...