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Degradation of Pharmaceuticals Through Sequential Photon Absorption and Photoionization – the Case of Amiloride Derivatives

Kjell Jorner, Wangchuk Rabten, Tomas Slanina, Nathalie Proos Vedin, Sara Sillén, Jufang Wu Ludvigsson, Henrik Ottosson, Per-Ola Norrby

621

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Theoretical and Computational Chemistry

Working Paper

Microsecond Timescale Simulations at the Transition State of PmHMGR Predict Remote Allosteric Residues

Taylor Quinn, Calvin N. Steussy, Brandon E. Haines, Jinping Lei, Wei Wang, Fu Kit Sheong, Cynthia V. Stauffacher, Xuhui Huang, Per-Ola Norrby, Paul Helquist, Olaf Wiest

607

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Organometallic Chemistry

Working Paper

Proofreading Experimentally Assigned Stereochemistry Through Q2MM Predictions in Pd-Catalyzed Allylic Aminations

Jessica Wahlers, Jèssica Margalef, Eric Hansen, Armita Bayesteh, Paul Helquist, Montserrat Diéguez, Oscar Pàmies, Olaf Wiest, Per-Ola Norrby

214

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Theoretical and Computational Chemistry

Working Paper

From Desktop to Benchtop – A Paradigm Shift in Asymmetric Synthesis

Mihai Burai Patrascu, Joshua Pottel, Sharon Pinus, Michelle Bezanson, Per-Ola Norrby, Nicolas Moitessier

815

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Automated Fitting of Transition State Force Fields for Biomolecular Simulations

Olaf Wiest, Taylor R. Quinn, Himani Patel, Paul Helquist, Per-Ola Norrby, Kevin J. Koh, Brandon E. Haines

313

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1

Citations

Organic Chemistry

Working Paper

Explaining Regio-Divergent Vinylations with Vinylbenziodoxolones

Ester Di Tommaso, Per-Ola Norrby, Berit Olofsson

361

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Organic Chemistry

Working Paper

Stereoselectivity Predictions for the Pd-Catalyzed 1,4-Conjugate Addition Using Q2MM

Jessica Wahlers, Michael Maloney, Farbod Salahi, Anthony Rosales, Paul Helquist, Per-Ola Norrby, Olaf Wiest

267

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Theoretical and Computational Chemistry

Working Paper

AiZynthTrain: robust, reproducible, and extensible pipelines for training synthesis prediction models

Samuel Genheden, Per-Ola Norrby, Ola Engkvist

552

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Catalysis

Working Paper

Palladium Catalyzed Stereoselective Arylation of Biocatalytically Derived Cyclic 1,3-Dienes: Chirality Transfer via a Heck-Type Mechanism

Andrew J. Paterson, Petter Dunås, Martin Rahm, Per-Ola Norrby, Gabriele Kociok-Kohn, Simon E. Lewis, Nina Kann

760

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Organic Chemistry

Working Paper

Machine Learning Meets Mechanistic Modelling for Accurate Prediction of Experimental Activation Energies

Kjell Jorner, Tore Brinck, Per-Ola Norrby, David Buttar

974

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Refine Search

12 results in Per-Ola Norrby in Authors: Per-Ola Norrby

Degradation of Pharmaceuticals Through Sequential Photon Absorption and Photoionization – the Case of Amiloride Derivatives

Microsecond Timescale Simulations at the Transition State of PmHMGR Predict Remote Allosteric Residues

Proofreading Experimentally Assigned Stereochemistry Through Q2MM Predictions in Pd-Catalyzed Allylic Aminations

From Desktop to Benchtop – A Paradigm Shift in Asymmetric Synthesis

Automated Fitting of Transition State Force Fields for Biomolecular Simulations

Explaining Regio-Divergent Vinylations with Vinylbenziodoxolones

Stereoselectivity Predictions for the Pd-Catalyzed 1,4-Conjugate Addition Using Q2MM

AiZynthTrain: robust, reproducible, and extensible pipelines for training synthesis prediction models

Palladium Catalyzed Stereoselective Arylation of Biocatalytically Derived Cyclic 1,3-Dienes: Chirality Transfer via a Heck-Type Mechanism

Machine Learning Meets Mechanistic Modelling for Accurate Prediction of Experimental Activation Energies

12 results in Authors: Per-Ola Norrby