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Bridging the Gap Between Theory and Experiment to Derive a Detailed Understanding of Hammerhead Ribozyme Catalysis
A Framework for Flexible and Scalable Replica-Exchange on Production Distributed Cyberinfrastructure.
Insights into the Role of Conformational Transitions and Metal Ion Binding in RNA Catalysis from Molecular Simulations
Extension of the self-consistent-charge density-functional tight-binding method: third-order expansion of the density functional theory total energy and introduction of a modified effective coulomb interaction