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Benjamin Jagger
Postdoctoral Scholar My interests are focused on using computational modeling and simulation-based techniques to inform the design of enzymes. Specifically, I am interested in improving the therapeutic potential of Cas9 systems by designing properties such as reduced size, self-delivery ability, cell targeting specificity, and reduced immunogenicity. Education
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Publications
- Jagger BR, Ojha AA, Amaro RE. Predicting Ligand Binding Kinetics Using a Markovian Milestoning with Voronoi Tessellations Multiscale Approach. J Chem Theory Comput. 2020 Jul 9. doi: 10.1021/acs.jctc.0c00495.
- Ahn SH, Jagger BR, Amaro RE. Ranking of Ligand Binding Kinetics Using a Weighted Ensemble Approach and Comparison with a Multiscale Milestoning Approach. J Chem Inf Model. 2020 May 7. doi: 10.1021/acs.jcim.9b00968.
- Jagger BR, Kochanek SE, Haldar S, Amaro RE, Mulholland AJ. Multiscale simulation approaches to modeling drug-protein binding. Curr Opin Struct Biol. 2020 Apr;61:213-221. doi: 10.1016/j.sbi.2020.01.014.
- Jagger BR, Lee CT, Amaro RE. Quantitative Ranking of Ligand Binding Kinetics with a Multiscale Milestoning Simulation Approach. J Phys Chem Lett. 2018 Sep 6;9(17):4941-4948. doi: 10.1021/acs.jpclett.8b02047.
- Koval AM, Jagger BR, Wheeler RA. Distinguishing the Protonation State of the Histidine Ligand to the Oxidized Iron-Sulfur Cluster from the MitoNEET Family of Proteins. Chemphyschem. 2017 Jan 4;18(1):39-41. doi: 10.1002/cphc.201600957.
- Votapka LW, Jagger BR, Heyneman AL, Amaro RE. SEEKR: Simulation Enabled Estimation of Kinetic Rates, A Computational Tool to Estimate Molecular Kinetics and Its Application to Trypsin-Benzamidine Binding. J Phys Chem B. 2017 Apr 20;121(15):3597-3606. doi: 10.1021/acs.jpcb.6b09388.
- Jagger BR, Koval AM, Wheeler RA. Distinguishing Protonation States of Histidine Ligands to the Oxidized Rieske Iron-Sulfur Cluster through (15) N Vibrational Frequency Shifts. Chemphyschem. 2016 Jan 18;17(2):216-20. doi: 10.1002/cphc.201500838.