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TopoGromacs: Automated Topology Conversion from CHARMM to GROMACS within VMD.

, , , , and . J. Chem. Inf. Model., 56 (6): 1112-1116 (2016)

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Efficient Exploration of Membrane-Associated Phenomena at Atomic Resolution, , , , , , and . (2015)VMD as a Platform for Interactive Small Molecule Preparation and Visualization in Quantum and Classical Simulations., , , , , , and . J. Chem. Inf. Model., 63 (15): 4664-4678 (August 2023)Lessons Learned from Responsive Molecular Dynamics Studies of the COVID-19 Virus., , , and . UrgentHPC@SC, page 1-10. IEEE, (2021)Rapid parameterization of small molecules using the force field toolkit., , , , and . J. Comput. Chem., 34 (32): 2757-2770 (2013)TopoGromacs: Automated Topology Conversion from CHARMM to GROMACS within VMD., , , , and . J. Chem. Inf. Model., 56 (6): 1112-1116 (2016)End-to-end AI Framework for Hyperparameter Optimization, Model Training, and Interpretable Inference for Molecules and Crystals., , , , , and . CoRR, (2022)Modeling and Dynamics of the Inward-Facing State of a Na+/Cl- Dependent Neurotransmitter Transporter Homologue., and . PLoS Comput. Biol., (2010)Microscopic Characterization of GRP1 PH Domain Interaction with Anionic Membranes., and . J. Comput. Chem., 41 (6): 489-499 (2020)Cybershuttle: An End-to-End Cyberinfrastructure Continuum to Accelerate Discovery in Science and Engineering., , , , , , , , , and 14 other author(s). PEARC, page 26-34. ACM, (2023)Boosting Free-Energy Perturbation Calculations with GPU-Accelerated NAMD., , , , , , and . J. Chem. Inf. Model., 60 (11): 5301-5307 (2020)