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Benjamin R. Jagger
Benjamin R. Jagger
Email verificata su ucsf.edu
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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
LW Votapka, BR Jagger, AL Heyneman, RE Amaro
The Journal of Physical Chemistry B 121 (15), 3597-3606, 2017
1012017
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
392018
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
372020
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
332020
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
192020
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
42017
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
32016
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
22019
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
22018
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
12022
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
12020
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
12020
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
Il sistema al momento non può eseguire l'operazione. Riprova più tardi.
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