Machine Learning of Allosteric Effects: The Analysis of Ligand-Induced Dynamics to Predict Functional Effects in TRAP1
Mariarosaria Ferraro, Elisabetta Moroni, Emiliano Ippoliti, Silvia Rinaldi, Carlos Sànchez‐Martìn, Andrea Rasola, Luca F. Pavarino, Giorgio Colombo
Abstract
mechanistic studies and drug design.
Topics & Concepts
Allosteric regulationIn silicoDocking (animal)ChemistryMolecular dynamicsLigand (biochemistry)Allosteric enzymeComputational biologyComputational chemistryBiologyBiochemistryEnzymeReceptorGeneMedicineNursingComputational Drug Discovery MethodsProtein Structure and DynamicsHeat shock proteins research