Membrane Stabilization of Helical Previtamin D Conformers as Possible Enhancement of Vitamin D Photoproduction von Smith, Adam C., Plazola, Matthew, Hudson, Phillip S., Tapavicza, Enrico

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Use of Interaction Energies in QM/MM Free Energy Simulations von Hudson, Phillip S, Woodcock, H. Lee, Boresch, Stefan

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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 von König, Gerhard, Hudson, Phillip S, Boresch, Stefan, Woodcock, H. Lee

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Accelerating QM/MM Free Energy Computations via Intramolecular Force Matching von Hudson, Phillip S, Boresch, Stefan, Rogers, David M, Woodcock, H. Lee

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Use of Nonequilibrium Work Methods to Compute Free Energy Differences Between Molecular Mechanical and Quantum Mechanical Representations of Molecular Systems von Hudson, Phillip S., Woodcock, H. Lee, Boresch, Stefan

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Computing converged free energy differences between levels of theory via nonequilibrium work methods: Challenges and opportunities von Kearns, Fiona L., Hudson, Phillip S., Woodcock, Henry L., Boresch, Stefan

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Modeling Ensembles of Enzyme Reaction Pathways with Hi-MSM Reveals the Importance of Accounting for Pathway Diversity von Persichetti, Joseph R., Jiang, Yang, Hudson, Phillip S., O’Brien, Edward P.

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Force matching as a stepping stone to QM/MM CB[8] host/guest binding free energies: a SAMPL6 cautionary tale von Hudson, Phillip S., Han, Kyungreem, Woodcock, H. Lee, Brooks, Bernard R.

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Prediction of CB[8] host–guest binding free energies in SAMPL6 using the double-decoupling method von Han, Kyungreem, Hudson, Phillip S., Jones, Michael R., Nishikawa, Naohiro, Tofoleanu, Florentina, Brooks, Bernard R.

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Obtaining QM/MM binding free energies in the SAMPL8 drugs of abuse challenge: indirect approaches von Hudson, Phillip S., Aviat, Félix, Meana-Pañeda, Rubén, Warrensford, Luke, Pollard, Benjamin C., Prasad, Samarjeet, Jones, Michael R., Woodcock, H. Lee, Brooks, Bernard R.

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Multi-phase Boltzmann weighting: accounting for local inhomogeneity in molecular simulations of water–octanol partition coefficients in the SAMPL6 challenge von Krämer, Andreas, Hudson, Phillip S., Jones, Michael R., Brooks, Bernard R.

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The problem of homogeneity of rail passenger delay compensation scheme rules in Great Britain: impacts on passenger engagement and operator revenues von Rossa, Kacper, Smith, Andrew S. J., Batley, Richard P., Hudson, Phillip

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A replica exchange umbrella sampling (REUS) approach to predict host–guest binding free energies in SAMPL8 challenge von Ghorbani, Mahdi, Hudson, Phillip S., Jones, Michael R., Aviat, Félix, Meana-Pañeda, Rubén, Klauda, Jeffery B., Brooks, Bernard R.

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Efficiently computing pathway free energies: New approaches based on chain-of-replica and Non-Boltzmann Bennett reweighting schemes von Hudson, Phillip S., White, Justin K., Kearns, Fiona L., Hodoscek, Milan, Boresch, Stefan, Lee Woodcock, H.

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Hierarchical Markov State Model Building to Describe Molecular Processes von Wolfe, David K, Persichetti, Joseph R, Sharma, Ajeet K, Hudson, Phillip S, Woodcock, H. Lee, O’Brien, Edward P

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Enantiomerization of Axially Chiral Biphenyls: Polarizable MD Simulations in Water and Butylmethylether von Zeindlhofer, Veronika, Hudson, Phillip, Palvoelgyi, Adam Mark, Welsch, Matthias, Almarashi, Mazin, Woodcock, H. Lee, Brooks, Bernard, Bica-Schroeder, Katharina, Schroeder, Christian

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The valuation of delays in passenger rail using journey satisfaction data von Rossa, Kacper, Smith, Andrew S.J., Batley, Richard P., Hudson, Phillip

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Origins of the Mechanochemical Coupling of Peptide Bond Formation to Protein Synthesis von Fritch, Benjamin, Kosolapov, Andrey, Hudson, Phillip, Nissley, Daniel A, Woodcock, H. Lee, Deutsch, Carol, O’Brien, Edward P

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CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed von Hwang, Wonmuk, Austin, Steven L, Blondel, Arnaud, Boittier, Eric D, Boresch, Stefan, Buck, Matthias, Buckner, Joshua, Caflisch, Amedeo, Chang, Hao-Ting, Cheng, Xi, Choi, Yeol Kyo, Chu, Jhih-Wei, Crowley, Michael F, Cui, Qiang, Damjanovic, Ana, Deng, Yuqing, Devereux, Mike, Ding, Xinqiang, Feig, Michael F, Gao, Jiali, Glowacki, David R, Gonzales, James E, Hamaneh, Mehdi Bagerhi, Harder, Edward D, Hayes, Ryan L, Huang, Jing, Huang, Yandong, Hudson, Phillip S, Im, Wonpil, Islam, Shahidul M

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How Mechanical Forces on the Ribosome Modulate the Speed of Protein Synthesis von Fritch, Benjamin, Leininger, Sarah, Hudson, Phillip, Woodcock, Lee, Deutsch, Carol, O'Brien, Edward P.

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