Modeling of peptides with classical and novel machine learning force fields: A comparison
D Rosenberger, JS Smith… - The Journal of Physical …, 2021 - ACS Publications
The replacement of classical force fields (FFs) with novel neural-network-based frameworks
is an emergent topic in molecular dynamics (MD) simulations. In contrast to classical FFs …
is an emergent topic in molecular dynamics (MD) simulations. In contrast to classical FFs …
Multipolar force fields for amide-I spectroscopy from conformational dynamics of the alanine trimer
The dynamics and spectroscopy of N-methyl-acetamide (NMA) and trialanine in solution are
characterized from molecular dynamics simulations using different energy functions …
characterized from molecular dynamics simulations using different energy functions …