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Rapid parameterization of small molecules using the force field toolkit.

, , , , and . J. Comput. Chem., 34 (32): 2757-2770 (2013)

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Efficient Exploration of Membrane-Associated Phenomena at Atomic Resolution, , , , , , and . (2015)Lessons Learned from Responsive Molecular Dynamics Studies of the COVID-19 Virus., , , and . UrgentHPC@SC, page 1-10. IEEE, (2021)GHP-MOFassemble: Diffusion modeling, high throughput screening, and molecular dynamics for rational discovery of novel metal-organic frameworks for carbon capture at scale., , , , , , , and . CoRR, (2023)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)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)Improved Highly Mobile Membrane Mimetic Model for Investigating Protein-Cholesterol Interactions., and . J. Chem. Inf. Model., 64 (12): 4822-4834 (2024)Intelligent resolution: Integrating Cryo-EM with AI-driven multi-resolution simulations to observe the severe acute respiratory syndrome coronavirus-2 replication-transcription machinery in action., , , , , , , , , and 24 other author(s). Int. J. High Perform. Comput. Appl., 36 (5-6): 603-623 (2022)