Improving small molecule force fields by identifying and characterizing small molecules with inconsistent parameters
Jordan N. Ehrman, Victoria T. Lim, Caitlin C. Bannan, Nam Thi, Daisy Y. Kyu, David L. Mobley
Topics & Concepts
Force field (fiction)Parameterized complexityMoleculeField (mathematics)Pipeline (software)Function (biology)Computer scienceComputational chemistryStatistical physicsNanotechnologyChemical physicsPhysicsChemistryMaterials scienceAlgorithmMathematicsArtificial intelligenceQuantum mechanicsBiologyProgramming languagePure mathematicsEvolutionary biologyProtein Structure and DynamicsMachine Learning in Materials ScienceEnzyme Structure and Function