Ontology highlight
ABSTRACT:
SUBMITTER: Lim VT
PROVIDER: S-EPMC6538459 | biostudies-literature | 2019 May
REPOSITORIES: biostudies-literature
Lim Victoria T VT Bayly Christopher I CI Fusti-Molnar Laszlo L Mobley David L DL
Journal of chemical information and modeling 20190221 5
Accurate hydrogen placement in molecular modeling is crucial for studying the interactions and dynamics of biomolecular systems. The carboxyl functional group is a prototypical example of a functional group that requires protonation during structure preparation. To our knowledge, when in their neutral form, carboxylic acids are typically protonated in the syn conformation by default in classical molecular modeling packages, with no consideration of alternative conformations, though we are not aw ...[more]