Long-time-step molecular dynamics can retard simulation of protein-ligand recognition process
Mohammad Sahil, Susmita Sarkar, Jagannath Mondal
Topics & Concepts
Molecular dynamicsComputer scienceOverhead (engineering)Ligand (biochemistry)Process (computing)Biological systemAlgorithmChemistrySimulationComputational chemistryBiologyReceptorBiochemistryOperating systemProtein Structure and DynamicsMass Spectrometry Techniques and ApplicationsEnzyme Structure and Function