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Syma Khalid
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2020 – today
- 2023
- [j8]Abigail C. Dommer, Lorenzo Casalino
, Fiona L. Kearns, Mia A. Rosenfeld
#COVIDisAirborne: AI-enabled multiscale computational microscopy of delta SARS-CoV-2 in a respiratory aerosol. Int. J. High Perform. Comput. Appl. 37(1): 28-44 (2023) - [j7]Kahlan E. Newman
Conformational dynamics and putative substrate extrusion pathways of the N-glycosylated outer membrane factor CmeC from Campylobacter jejuni. PLoS Comput. Biol. 19(1) (2023) - 2021
- [j6]Lorenzo Casalino
AI-driven multiscale simulations illuminate mechanisms of SARS-CoV-2 spike dynamics. Int. J. High Perform. Comput. Appl. 35(5) (2021) - [j5]Ya Gao
CHARMM-GUI Supports Hydrogen Mass Repartitioning and Different Protonation States of Phosphates in Lipopolysaccharides. J. Chem. Inf. Model. 61(2): 831-839 (2021)
2010 – 2019
- 2017
- [j4]Pin-Chia Hsu, Bart M. H. Bruininks
CHARMM-GUI Martini Maker for modeling and simulation of complex bacterial membranes with lipopolysaccharides. J. Comput. Chem. 38(27): 2354-2363 (2017) - [j3]James A. Graham
PyCGTOOL: Automated Generation of Coarse-Grained Molecular Dynamics Models from Atomistic Trajectories. J. Chem. Inf. Model. 57(4): 650-656 (2017) - 2015
- [j2]Nils A. Berglund, Thomas J. Piggot, Damien Jefferies, Richard B. Sessions
Interaction of the Antimicrobial Peptide Polymyxin B1 with Both Membranes of E. coli: A Molecular Dynamics Study. PLoS Comput. Biol. 11(4) (2015) - 2010
- [j1]Shabana Vohra, Benjamin A. Hall
Bookshelf: a simple curation system for the storage of biomolecular simulation data. Database J. Biol. Databases Curation 2010 (2010)
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