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Accelerating QM/MM Free Energy Computations via Intramolecular Force Matching
American Chemical Society | 2018| -
Unlocking the Binding and Reaction Mechanism of Hydroxyurea Substrates as Biological Nitric Oxide Donors
American Chemical Society | 2012| -
Optimizing the Calculation of Free Energy Differences in Nonequilibrium Work SQM/MM Switching Simulations
Free accessAmerican Chemical Society | 2022| -
How Does Catalase Release Nitric Oxide? A Computational Structure–Activity Relationship Study
American Chemical Society | 2013| -
Fragment-Based Docking: Development of the CHARMMing Web User Interface as a Platform for Computer-Aided Drug Design
American Chemical Society | 2014| -
Can Molecular Dynamics and QM/MM Solve the Penicillin Binding Protein Protonation Puzzle?
American Chemical Society | 2014| -
Problematic Energy Differences between Cumulenes and Poly-ynes: Does This Point to a Systematic Improvement of Density Functional Theory?
American Chemical Society | 2002| -
Pathways and Populations: Stereoelectronic Insights into the Exocyclic Torsion of 5-(Hydroxymethyl)tetrahydropyran
American Chemical Society | 2008|
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