Macromolecular kinetic Monte Carlo simulations taking only a moment
Freddy L. Figueira, Paul Van Steenberge, Yin‐Ning Zhou, Zheng‐Hong Luo, Dagmar D’hooge
Topics & Concepts
Monte Carlo methodKinetic Monte CarloKinetic energyStatistical physicsMoment (physics)Dynamic Monte Carlo methodMonte Carlo molecular modelingPhysicsComputational chemistryThermodynamicsChemistryMarkov chain Monte CarloMathematicsClassical mechanicsStatisticsProtein Structure and DynamicsComputational Drug Discovery MethodsMachine Learning in Materials Science