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Phillip S. Hudson
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2020 – today
- 2022
- [j6]Phillip S. Hudson
, Félix Aviat, Rubén Meana-Pañeda, Luke C. Warrensford
, Benjamin C. Pollard, Samarjeet Prasad, Michael R. Jones, H. Lee Woodcock III, Bernard R. Brooks:
Obtaining QM/MM binding free energies in the SAMPL8 drugs of abuse challenge: indirect approaches. J. Comput. Aided Mol. Des. 36(4): 263-277 (2022) - 2021
- [j5]Mahdi Ghorbani
, Phillip S. Hudson, Michael R. Jones, Félix Aviat, Rubén Meana-Pañeda, Jeffery B. Klauda, Bernard R. Brooks:
A replica exchange umbrella sampling (REUS) approach to predict host-guest binding free energies in SAMPL8 challenge. J. Comput. Aided Mol. Des. 35(5): 667-677 (2021) - 2020
- [j4]Andreas Krämer
, Phillip S. Hudson, Michael R. Jones, Bernard R. Brooks:
Multi-phase Boltzmann weighting: accounting for local inhomogeneity in molecular simulations of water-octanol partition coefficients in the SAMPL6 challenge. J. Comput. Aided Mol. Des. 34(5): 471-483 (2020)
2010 – 2019
- 2018
- [j3]Phillip S. Hudson
, Kyungreem Han
, H. Lee Woodcock III
, Bernard R. Brooks
:
Force matching as a stepping stone to QM/MM CB[8] host/guest binding free energies: a SAMPL6 cautionary tale. J. Comput. Aided Mol. Des. 32(10): 983-999 (2018) - [j2]Kyungreem Han
, Phillip S. Hudson
, Michael R. Jones
, Naohiro Nishikawa
, Florentina Tofoleanu
, Bernard R. Brooks
:
Prediction of CB[8] host-guest binding free energies in SAMPL6 using the double-decoupling method. J. Comput. Aided Mol. Des. 32(10): 1059-1073 (2018) - 2017
- [j1]Fiona L. Kearns
, Phillip S. Hudson, Henry L. Woodcock, Stefan Boresch
:
Computing converged free energy differences between levels of theory via nonequilibrium work methods: Challenges and opportunities. J. Comput. Chem. 38(16): 1376-1388 (2017)
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