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Colin Gaines has paper accepted into Angewandte Chemie

Graduate student Colin Gaines has his paper accepted into Angewandte Chemie! This paper is titled "Model for the Functional Active State of the TS Ribozyme from Molecular Simulation" and discusses the use of MD simulations and molecular solvation theory to predict a key structural rearrangement of the twister-sister (TS) ribozyme crystal structure. From this rearrangement, two distinct models for the active state of this ribozyme in solution were developed, both of which were consistent with the available functional data. A number of testable predictions for refining the mechanistic model are also discussed, further demonstrating the need for collaboration between computation and experiment.