Alchemical Free Energy Methods Applied to Complexes of the First Bromodomain of BRD4
Ellen E. Guest, Luis F. Cervantes, Stephen D. Pickett, Charles L. Brooks, Jonathan D. Hirst
Abstract
for each method. However, MSλD makes predictions for a larger molecular space over a much shorter time scale than relative FEP, with MSλD requiring a factor of 18 times less simulation time for the entire molecule space.
Topics & Concepts
ChemistryLambdaMolecular dynamicsBinding energyBromodomainComputational chemistryThermodynamicsPhysicsAtomic physicsQuantum mechanicsAcetylationGeneBiochemistryProtein Degradation and InhibitorsPlant Virus Research StudiesProtein Structure and Dynamics