Accelerating Protein Folding Molecular Dynamics Using Inter-Residue Distances from Machine Learning Servers
Roy Nassar, Emiliano Brini, Sridip Parui, Cong Liu, Gregory L. Dignon, Ken A. Dill
Abstract
for MD alone. This shows how machine learning information can be leveraged to advance physics-based modeling of proteins.
Topics & Concepts
Molecular dynamicsScalingComputer scienceServerMachine learningComputational sciencePhysicsChemistryComputational chemistryMathematicsOperating systemGeometryProtein Structure and DynamicsEnzyme Structure and FunctionMass Spectrometry Techniques and Applications