Publications by authors named "Benjamin R Jagger"

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Benchmarking ensemble docking methods in D3R Grand Challenge 4.
Jessie Low Gan, Dhruv Kumar, Cynthia Chen, Bryn C Taylor, Benjamin R Jagger

J Comput Aided Mol Des· February 2022

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Ranking of Ligand Binding Kinetics Using a Weighted Ensemble Approach and Comparison with a Multiscale Milestoning Approach.
Surl-Hee Ahn, Benjamin R Jagger, Rommie E Amaro

J Chem Inf Model· November 2020

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Predicting Ligand Binding Kinetics Using a Markovian Milestoning with Voronoi Tessellations Multiscale Approach.
Benjamin R Jagger, Anupam A Ojha, Rommie E Amaro

J Chem Theory Comput· August 2020

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Multiscale simulation approaches to modeling drug-protein binding.
Benjamin R Jagger, Sarah E Kochanek, Susanta Haldar, Rommie E Amaro, Adrian J Mulholland

Curr Opin Struct Biol· April 2020

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Quantitative Ranking of Ligand Binding Kinetics with a Multiscale Milestoning Simulation Approach.
Benjamin R Jagger, Christopher T Lee, Rommie E Amaro

J Phys Chem Lett· September 2018

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SEEKR: Simulation Enabled Estimation of Kinetic Rates, A Computational Tool to Estimate Molecular Kinetics and Its Application to Trypsin-Benzamidine Binding.
Lane W Votapka, Benjamin R Jagger, Alexandra L Heyneman, Rommie E Amaro

J Phys Chem B· April 2017

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Distinguishing the Protonation State of the Histidine Ligand to the Oxidized Iron-Sulfur Cluster from the MitoNEET Family of Proteins.
Ashlyn M Koval, Benjamin R Jagger, Ralph A Wheeler

Chemphyschem· January 2017

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Distinguishing Protonation States of Histidine Ligands to the Oxidized Rieske Iron-Sulfur Cluster through (15) N Vibrational Frequency Shifts.
Benjamin R Jagger, Ashlyn M Koval, Ralph A Wheeler

Chemphyschem· January 2016

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