| 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, 989-1006, 2016 | 35 | 2016 |
| 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, 1179-1189, 2018 | 31 | 2018 |
| Partition coefficients for the SAMPL5 challenge using transfer free energies MR Jones, BR Brooks, AK Wilson Journal of computer-aided molecular design 30, 1129-1138, 2016 | 25 | 2016 |
| 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 | 24 | 2014 |
| 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, 1097-1115, 2018 | 21 | 2018 |
| 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 | 18 | 2014 |
| Quantum chemical predictions of water–octanol partition coefficients applied to the SAMPL6 logP blind challenge MR Jones, BR Brooks Journal of computer-aided molecular design 34, 485-493, 2020 | 16 | 2020 |
| 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 | 16 | 2018 |
| SAMPL6 logP challenge: machine learning and quantum mechanical approaches P Patel, DM Kuntz, MR Jones, BR Brooks, AK Wilson Journal of computer-aided molecular design 34, 495-510, 2020 | 13 | 2020 |
| A replica exchange umbrella sampling (REUS) approach to predict host–guest binding free energies in SAMPL8 challenge M Ghorbani, PS Hudson, MR Jones, F Aviat, R Meana-Pañeda, ... Journal of computer-aided molecular design 35 (5), 667-677, 2021 | 7 | 2021 |
| 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 34, 471-483, 2020 | 7 | 2020 |
| 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 | 1 | 2018 |
| 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 |
| Computational Studies of P22 N Peptide-boxB Complex MR Jones McNair Scholarly Review, 43, 2012 | | 2012 |
