| SEEKR: simulation enabled estimation of kinetic rates, a computational tool to estimate molecular kinetics and its application to trypsin–benzamidine binding LW Votapka, BR Jagger, AL Heyneman, RE Amaro The Journal of Physical Chemistry B 121 (15), 3597-3606, 2017 | 98 | 2017 |
| Quantitative ranking of ligand binding kinetics with a multiscale milestoning simulation approach BR Jagger, CT Lee, RE Amaro The journal of physical chemistry letters 9 (17), 4941-4948, 2018 | 39 | 2018 |
| Predicting ligand binding kinetics using a Markovian milestoning with Voronoi tessellations multiscale approach BR Jagger, AA Ojha, RE Amaro Journal of Chemical Theory and Computation 16 (8), 5348-5357, 2020 | 35 | 2020 |
| Multiscale simulation approaches to modeling drug–protein binding BR Jagger, SE Kochanek, S Haldar, RE Amaro, AJ Mulholland Current opinion in structural biology 61, 213-221, 2020 | 33 | 2020 |
| Ranking of ligand binding kinetics using a weighted ensemble approach and comparison with a multiscale milestoning approach SH Ahn, BR Jagger, RE Amaro Journal of chemical information and modeling 60 (11), 5340-5352, 2020 | 19 | 2020 |
| Distinguishing the Protonation State of the Histidine Ligand to the Oxidized Iron–Sulfur Cluster from the MitoNEET Family of Proteins AM Koval, BR Jagger, RA Wheeler ChemPhysChem 18 (1), 39-41, 2017 | 4 | 2017 |
| Distinguishing Protonation States of Histidine Ligands to the Oxidized Rieske Iron–Sulfur Cluster through 15N Vibrational Frequency Shifts BR Jagger, AM Koval, RA Wheeler ChemPhysChem 17 (2), 216-220, 2016 | 3 | 2016 |
| Computational predictions of drug-protein binding kinetics with a hybrid molecular dynamics, Brownian dynamics, and milestoning approach BR Jagger, CT Lee, JA McCammon, RE Amaro Biophysical Journal 116 (3), 562a, 2019 | 2 | 2019 |
| SEEKR: Simulation Enabled Estimation of Kinetic Rates, A Multiscale Approach for the Calculation of Protein-Ligand Association and Dissociation Kinetics BR Jagger, LW Votapka, RE Amaro Biophysical Journal 114 (3), 42a, 2018 | 2 | 2018 |
| Benchmarking ensemble docking methods in D3R Grand Challenge 4 JL Gan, D Kumar, C Chen, BC Taylor, BR Jagger, RE Amaro, CT Lee Journal of computer-aided molecular design 36 (2), 87-99, 2022 | 1 | 2022 |
| Benchmarking ensemble docking methods as a scientific outreach project JL Gan, D Kumar, C Chen, BC Taylor, BR Jagger, RE Amaro, CT Lee bioRxiv, 2020.10. 02.324343, 2020 | 1 | 2020 |
| Ranking of Ligand Binding Kinetics using a Weighted Ensemble Approach and Comparison with Milestoning SH Ahn, B Jagger, RE Amaro Biophysical Journal 118 (3), 305a, 2020 | 1 | 2020 |
| Multiscale Simulation Approaches for Predicting Protein-Ligand Binding Kinetics BR Jagger University of California, San Diego, 2020 | | 2020 |
| Computational predictions of drug binding kinetics with a multiscale molecular dynamics, Brownian dynamics, and milestoning approach B Jagger, C Lee, R Amaro ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 258, 2019 | | 2019 |
| Estimating kinetic rates for beta-cyclodextrin H Pratt, B Jagger, C Lee, R Amaro ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 253, 2017 | | 2017 |
| Extended broken symmetry approach to modeling structures and spectroscopic properties of oxidized and reduced 2Fe-2S clusters from ferredoxin R Wheeler, B Jagger, A Koval ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 253, 2017 | | 2017 |
| Multiscale estimation of kinetic rates of trypsin with benzamidine using a hybrid molecular dynamics, brownian dynamics, and milestoning approach B Jagger, L Votapka, A Heyneman, R Amaro ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 253, 2017 | | 2017 |
| Inside Cover: Distinguishing the Protonation State of the Histidine Ligand to the Oxidized Iron–Sulfur Cluster from the MitoNEET Family of Proteins (ChemPhysChem 1/2017) AM Koval, BR Jagger, RA Wheeler ChemPhysChem 18 (1), 2-2, 2017 | | 2017 |
| Back Cover: Distinguishing Protonation States of Histidine Ligands to the Oxidized Rieske Iron–Sulfur Cluster through 15N Vibrational Frequency Shifts … BR Jagger, AM Koval, RA Wheeler ChemPhysChem 17 (2), 327-327, 2016 | | 2016 |
| Distinguishing the protonation states of the histidine ligands of the Rieske iron-sulfur cluster by 15N isotopic substitution and vibrational frequency shifts B Jagger, A Koval, R Wheeler ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 249, 2015 | | 2015 |
Rommie E. AmaroDistinguished Professorship in Theoretical and Computational Chemistry, UC San Diego.Verified email at ucsd.edu
