Publications by authors named "Kay Schaller"

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Structure-activity relationship of GPR15L peptide analogues and investigation of their interaction with the GPR15 receptor.
Yufang Deng, Claudia V Perez Almeria, Lieke van Gijzel, Kay Schaller, Line Vedel

Basic Clin Pharmacol Toxicol· June 2023

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Correction to "Machine Learning of Partial Charges Derived From High-Quality Quantum-Mechanical Calculations".
Patrick Bleiziffer, Kay Schaller, Sereina Riniker

J Chem Inf Model· April 2023

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Reaction Pathways for the Enzymatic Degradation of Poly(Ethylene Terephthalate): What Characterizes an Efficient PET-Hydrolase?
Sune Schubert, Kay Schaller, Jenny Arnling Bååth, Cameron Hunt, Kim Borch

Chembiochem· February 2023

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The Sabatier principle as a tool for discovery and engineering of industrial enzymes.
Jeppe Kari, Kay Schaller, Gustavo A Molina, Kim Borch, Peter Westh

Curr Opin Biotechnol· December 2022

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Replica-Exchange Enveloping Distribution Sampling Using Generalized AMBER Force-Field Topologies: Application to Relative Hydration Free-Energy Calculations for Large Sets of Molecules.
Salomé R Rieder, Benjamin Ries, Kay Schaller, Candide Champion, Emilia P Barros

J Chem Inf Model· June 2022

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Physical constraints and functional plasticity of cellulases.
Jeppe Kari, Gustavo A Molina, Kay S Schaller, Corinna Schiano-di-Cola, Stefan J Christensen

Nat Commun· June 2021

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Computing Cellulase Kinetics with a Two-Domain Linear Interaction Energy Approach.
Kay S Schaller, Jeppe Kari, Gustavo A Molina, Kasper D Tidemand, Kim Borch

ACS Omega· January 2021

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Removal of -linked glycans in cellobiohydrolase Cel7A from reveals higher activity and binding affinity on crystalline cellulose.
Bartłomiej M Kołaczkowski, Kay S Schaller, Trine Holst Sørensen, Günther H J Peters, Kenneth Jensen

Biotechnol Biofuels· August 2020

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Substrate binding in the processive cellulase Cel7A: Transition state of complexation and roles of conserved tryptophan residues.
Nanna Røjel, Jeppe Kari, Trine Holst Sørensen, Silke F Badino, J Preben Morth, Kay Schaller

J Biol Chem· February 2020

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Discovery of Novel Molecular Frameworks of Farnesoid X Receptor Modulators by Ensemble Machine Learning.
Daniel Merk, Francesca Grisoni, Kay Schaller, Lukas Friedrich, Gisbert Schneider

ChemistryOpen· January 2019

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Discovery of Novel Molecular Frameworks of Farnesoid X Receptor Modulators by Ensemble Machine Learning.
Daniel Merk, Francesca Grisoni, Kay Schaller, Lukas Friedrich, Gisbert Schneider

ChemistryOpen· January 2019

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Machine Learning of Partial Charges Derived from High-Quality Quantum-Mechanical Calculations.
Patrick Bleiziffer, Kay Schaller, Sereina Riniker

J Chem Inf Model· March 2018

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