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8 results on '"Shaw, DE"'

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1. Characterizing Receptor Flexibility to Predict Mutations That Lead to Human Adaptation of Influenza Hemagglutinin.

2. Development of a Force Field for the Simulation of Single-Chain Proteins and Protein-Protein Complexes.

3. Quantitative Characterization of the Binding and Unbinding of Millimolar Drug Fragments with Molecular Dynamics Simulations.

4. Demonstrating an Order-of-Magnitude Sampling Enhancement in Molecular Dynamics Simulations of Complex Protein Systems.

5. Assessing the Accuracy of Two Enhanced Sampling Methods Using EGFR Kinase Transition Pathways: The Influence of Collective Variable Choice.

6. Improving Sampling by Exchanging Hamiltonians with Efficiently Configured Nonequilibrium Simulations.

7. Equipartition and the Calculation of Temperature in Biomolecular Simulations.

8. Automated Event Detection and Activity Monitoring in Long Molecular Dynamics Simulations.

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