Towards <i>de novo</i> design of transmembrane α-helical assemblies using structural modelling and molecular dynamics simulation
Ai Niitsu, Yuji Sugita
Abstract
design. We further illustrate recent MD studies of membrane protein folding related to protein design, as well as advanced treatments in molecular models and conformational sampling techniques in the simulations. Finally, we discuss the possibility to introduce MD simulations after the existing static modelling and screening of design decoys as an additional step for refinement of the design, which considers membrane protein folding dynamics and interactions with explicit membranes.
Topics & Concepts
Molecular dynamicsTransmembrane proteinDynamics (music)ChemistryNanotechnologyBiophysicsMaterials sciencePhysicsComputational chemistryBiologyBiochemistryReceptorAcousticsLipid Membrane Structure and BehaviorProtein Structure and DynamicsNeuroscience and Neuropharmacology Research