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4. Inferring Pathways of Oxidative Folding from Prefolding Free Energy Landscapes of Disulfide-Rich Toxins

5. Asynchronous Reciprocal Coupling of Martini 2.2 Coarse-Grained and CHARMM36 All-Atom Simulations in an Automated Multiscale Framework

6. Drug Discovery by Automated Adaptation of Chemical Structure and Identity

9. The RIT1 C-terminus associates with lipid bilayers via charge complementarity

10. Thermodynamics, dynamics, and structure of supercritical water at extreme conditions

12. Simulations of NaCl Aggregation from Solution: Solvent Determines Topography of Free Energy Landscape

13. Extracting Aggregation Free Energies of Mixed Clusters from Simulations of Small Systems: Application to Ionic Surfactant Micelles

14. Cluster Free Energies from Simple Simulations of Small Numbers of Aggregants: Nucleation of Liquid MTBE from Vapor and Aqueous Phases

15. Electrical conductivity, ion pairing, and ion self-diffusion in aqueous NaCl solutions at elevated temperatures and pressures

16. NaCl aggregation in water at elevated temperatures and pressures: Comparison of classical force fields

17. Coarse-grained molecular simulations of the melting kinetics of small unilamellar vesicles

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