Phillip Hudson
Phillip Hudson
NIH-NHLBI
Verified email at nih.gov
Title
Cited by
Cited by
Year
Multiscale free energy simulations: An efficient method for connecting classical MD simulations to QM or QM/MM free energies using Non-Boltzmann Bennett reweighting schemes
G König, PS Hudson, S Boresch, HL Woodcock
Journal of chemical theory and computation 10 (4), 1406-1419, 2014
1072014
Use of nonequilibrium work methods to compute free energy differences between molecular mechanical and quantum mechanical representations of molecular systems
PS Hudson, HL Woodcock, S Boresch
The journal of physical chemistry letters 6 (23), 4850-4856, 2015
442015
Efficiently computing pathway free energies: New approaches based on chain-of-replica and Non-Boltzmann Bennett reweighting schemes
PS Hudson, JK White, FL Kearns, M Hodoscek, S Boresch, HL Woodcock
Biochimica et Biophysica Acta (BBA)-General Subjects 1850 (5), 944-953, 2015
272015
Accelerating QM/MM free energy computations via intramolecular force matching
PS Hudson, S Boresch, DM Rogers, HL Woodcock
Journal of chemical theory and computation 14 (12), 6327-6335, 2018
242018
Origins of the mechanochemical coupling of peptide bond formation to protein synthesis
B Fritch, A Kosolapov, P Hudson, DA Nissley, HL Woodcock, C Deutsch, ...
Journal of the American Chemical Society 140 (15), 5077-5087, 2018
182018
Computing converged free energy differences between levels of theory via nonequilibrium work methods: Challenges and opportunities
FL Kearns, PS Hudson, HL Woodcock, S Boresch
Journal of Computational Chemistry 38 (16), 1376-1388, 2017
182017
Force matching as a stepping stone to QM/MM CB [8] host/guest binding free energies: a SAMPL6 cautionary tale
PS Hudson, K Han, HL Woodcock, BR Brooks
Journal of computer-aided molecular design 32 (10), 983-999, 2018
122018
Use of interaction energies in QM/MM free energy simulations
PS Hudson, HL Woodcock, S Boresch
Journal of chemical theory and computation 15 (8), 4632-4645, 2019
82019
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
Methods for Efficiently and Accurately Computing Quantum Mechanical Free Energies for Enzyme Catalysis
FL Kearns, PS Hudson, S Boresch, HL Woodcock
Methods in enzymology 577, 75-104, 2016
32016
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
Hierarchical Markov State Model Building to Describe Molecular Processes
DK Wolfe, JR Persichetti, AK Sharma, PS Hudson, HL Woodcock, ...
Journal of Chemical Theory and Computation 16 (3), 1816-1826, 2020
22020
Enantiomerization of Axially Chiral Biphenyls: Polarizable MD Simulations in Water and Butylmethylether
V Zeindlhofer, P Hudson, ÁM Pálvölgyi, M Welsch, M Almarashi, ...
International journal of molecular sciences 21 (17), 6222, 2020
12020
Breakthroughs in Obtaining QM/MM Free Energies
PS Hudson
University of South Florida, 2020
2020
How Mechanical Forces on the Ribosome Modulate the Speed of Protein Synthesis
B Fritch, S Leininger, P Hudson, L Woodcock, C Deutsch, EP O'Brien
Biophysical Journal 114 (3), 593a, 2018
2018
Enhancing QM/MM indirect free energy simulations with intramolecular force matching
P Hudson, S Boresch, D Rogers, H Woodcock
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 254, 2017
2017
QM-NEW: An efficient and accurate QM/MM free energy estimator and its application to pKa predictions
F Kearns, P Hudson, S Boresch, H Woodcock
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 253, 2017
2017
Efficient and accurate pKa calculator using the QM-NBB method
F Kearns, P Hudson, S Boresch, H Woodcock
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 252, 2016
2016
Strategies for improving accuracy in carbohydrate NMR chemical shifts computations via free energy simulation
P Hudson, B Pollard, M Crowley, H Woodcock
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 252, 2016
2016
Bridging disparate levels of theory in free energy simulation using non-equilibrium work
P Hudson, H Woodcock, S Boresch
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 252, 2016
2016
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Articles 1–20