Definition and testing of the GROMOS force-field versions 54A7 and 54B7
Nathan Schmid, Andreas P. Eichenberger, Alexandra Choutko, Sereina Riniker, Moritz Winger, Alan E. Mark, Wilfred F. van Gunsteren
Topics & Concepts
Chorismate mutaseForce field (fiction)Molecular dynamicsChemistryCrystallographyIonComputational chemistryChemical physicsMaterials sciencePhysicsAmino acidBiochemistryOrganic chemistryPhenylalanineQuantum mechanicsProtein Structure and DynamicsEnzyme Structure and FunctionMass Spectrometry Techniques and Applications