| 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 | 107 | 2014 |
| 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 | 44 | 2015 |
| 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 | 27 | 2015 |
| 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 | 24 | 2018 |
| 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 | 18 | 2018 |
| 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 | 18 | 2017 |
| 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 | 12 | 2018 |
| 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 | 8 | 2019 |
| 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 | 8 | 2018 |
| 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 | 3 | 2016 |
| 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 | 2 | 2020 |
| 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 | 2 | 2020 |
| 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 | 1 | 2020 |
| 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 |
