Journal of chemical theory and computationMolecular Dynamics SimulationAmino AcidsPhosphorylationPhosphatesStatic Electricity
Phosphates and Phosphorylated Amino Acids for the AMOEBA-HFC Polarizable Force Field.
Julian M Delgado, Giorgio Schillaci, Sameer Varma
Published: 202510.1021/acs.jctc.5c01294
Abstract
Protein phosphorylation plays a crucial role in regulating protein activity, localization, and signaling in many biological processes. While nonpolarizable models for molecular dynamics (MD) simulations include parameters for phosphorylated amino aci…
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