Michael R. Jones
Michael R. Jones
NIH NHLBI
Verified email at nih.gov
Title
Cited by
Cited by
Year
Calculating distribution coefficients based on multi-scale free energy simulations: an evaluation of MM and QM/MM explicit solvent simulations of water-cyclohexane transfer in …
G König, FC Pickard, J Huang, AC Simmonett, F Tofoleanu, J Lee, ...
Journal of computer-aided molecular design 30 (11), 989-1006, 2016
202016
Selectivity in ROS-induced peptide backbone bond cleavage
HM Stringfellow, MR Jones, MC Green, AK Wilson, JS Francisco
The Journal of Physical Chemistry A 118 (48), 11399-11404, 2014
152014
Molecular Dynamics Studies of the Protein–Protein Interactions in Inhibitor of κB Kinase-β
MR Jones, C Liu, AK Wilson
Journal of Chemical Information and Modeling 54 (2), 562-572, 2014
152014
Partition coefficients for the SAMPL5 challenge using transfer free energies
MR Jones, BR Brooks, AK Wilson
Journal of computer-aided molecular design 30 (11), 1129-1138, 2016
132016
SAMPL6 host–guest challenge: binding free energies via a multistep approach
Y Eken, P Patel, T Díaz, MR Jones, AK Wilson
Journal of computer-aided molecular design 32 (10), 1097-1115, 2018
122018
Absolute and relative pKa predictions via a DFT approach applied to the SAMPL6 blind challenge
Q Zeng, MR Jones, BR Brooks
Journal of computer-aided molecular design 32 (10), 1179-1189, 2018
102018
Prediction of CB [8] host–guest binding free energies in SAMPL6 using the double-decoupling method
K Han, PS Hudson, MR Jones, N Nishikawa, F Tofoleanu, BR Brooks
Journal of computer-aided molecular design 32 (10), 1059-1073, 2018
82018
Multi-phase Boltzmann weighting: accounting for local inhomogeneity in molecular simulations of water–octanol partition coefficients in the SAMPL6 challenge
A Krämer, PS Hudson, MR Jones, BR Brooks
Journal of Computer-Aided Molecular Design, 1-13, 2020
22020
Quantum chemical predictions of water–octanol partition coefficients applied to the SAMPL6 log P blind challenge
MR Jones, BR Brooks
Journal of Computer-Aided Molecular Design, 1-9, 2020
12020
SAMPL6 log P challenge: machine learning and quantum mechanical approaches
P Patel, DM Kuntz, MR Jones, BR Brooks, AK Wilson
Journal of Computer-Aided Molecular Design, 1-16, 2020
12020
Selectivity in the activation mechanisms of inhibitor of kappa B kinase-beta
M Jones, A Wilson, B Brooks
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 257, 2019
2019
Impact of intracellular ionic strength on dimer binding in the NF-kB Inducing kinase
MR Jones, J Yue, AK Wilson
Journal of structural biology 202 (3), 183-190, 2018
2018
Computational Studies of P22 N Peptide-boxB Complex
MR Jones
McNair Scholarly Review, 43, 2012
2012
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Articles 1–13