Continuous Constant pH Molecular Dynamics Simulations of Transmembrane Proteins
Yandong Huang, Jack A. Henderson, Jana Shen
Topics & Concepts
ProtonationMolecular dynamicsChemistryTransmembrane proteinProtonTransmembrane domainChemical physicsMembraneCoupling (piping)BiophysicsTransporterSubstrate (aquarium)Coupling constantComputational chemistryIonReceptorPhysicsBiochemistryMaterials scienceBiologyOrganic chemistryMetallurgyQuantum mechanicsEcologyParticle physicsGeneLipid Membrane Structure and BehaviorProtein Structure and DynamicsMass Spectrometry Techniques and Applications