Kay Schaller

Novo Nordisk (Denmark) — Denmark

Engineering · Physical Sciences

9h-index425citations21works2.02yr avg
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Research Topics

Biofuel production and bioconversion(9), Protein Structure and Dynamics(7), Computational Drug Discovery Methods(5), Microbial Metabolic Engineering and Bioproduction(5), Enzyme Catalysis and Immobilization(3)

Publications21 total

Interrelationship of Substrate Crystallinity, Enzyme Binding Strength, and Cellulase Activity
2024· 2 citedOpen Access
Correction to “Machine Learning of Partial Charges Derived From High-Quality Quantum-Mechanical Calculations”
Journal of Chemical Information and Modeling·2023· 1 cited
Structure–activity relationship of GPR15L peptide analogues and investigation of their interaction with the GPR15 receptor
Basic & Clinical Pharmacology & Toxicology·2023· 5 citedOpen Access
Reaction Pathways for the Enzymatic Degradation of Poly(Ethylene Terephthalate): What Characterizes an Efficient PET‐Hydrolase?
ChemBioChem·2022· 46 citedOpen Access
The Sabatier principle as a tool for discovery and engineering of industrial enzymes
Current Opinion in Biotechnology·2022· 24 citedOpen Access
Reaction pathways for the enzymatic degradation of poly(ethylene terephthalate): What characterizes an efficient PET-hydrolase?
2022· 1 citedOpen Access
Binding prediction of multi-domain cellulases with a dual-CNN
arXiv (Cornell University)·2022· 3 citedOpen Access
Virtual Bioprospecting of Interfacial Enzymes: Relating Sequence and Kinetics
ACS Catalysis·2022· 18 cited
Replica-Exchange Enveloping Distribution Sampling Using Generalized AMBER Force-Field Topologies: Application to Relative Hydration Free-Energy Calculations for Large Sets of Molecules
Journal of Chemical Information and Modeling·2022· 16 citedOpen Access
RE-EDS Using GAFF Topologies: Application to Relative Hydration Free-Energy Calculations for Large Sets of Molecules
arXiv (Cornell University)·2022Open Access
Physical constraints and functional plasticity of cellulases
Nature Communications·2021· 44 citedOpen Access
Computing Cellulase Kinetics with a Two-Domain Linear Interaction Energy Approach
ACS Omega·2021· 8 citedOpen Access
Removal of N-linked glycans in cellobiohydrolase Cel7A from Trichoderma reesei reveals higher activity and binding affinity on crystalline cellulose
Biotechnology for Biofuels·2020· 28 citedOpen Access
Systematic modification of N-glycosylation sites in cellobiohydrolase Cel7A from Trichoderma reesei reveals higher activity and binding affinity on crystalline cellulose
2020Open Access
Systematic modification of N-glycosylation sites in cellobiohydrolase Cel7A from Trichoderma reesei reveals higher activity and binding affinity on crystalline cellulose
Research Square (Research Square)·2020Open Access
Physical constrains and functional plasticity of cellulases: Linear scaling relationships for a heterogeneous enzyme reaction
2020· 3 citedOpen Access
Substrate binding in the processive cellulase Cel7A: Transition state of complexation and roles of conserved tryptophan residues
Journal of Biological Chemistry·2019· 29 citedOpen Access
Discovery of Novel Molecular Frameworks of Farnesoid X Receptor Modulators by Ensemble Machine Learning
ChemistryOpen·2018· 4 citedOpen Access
Front Cover: Discovery of Novel Molecular Frameworks of Farnesoid X Receptor Modulators by Ensemble Machine Learning (ChemistryOpen 1/2019)
ChemistryOpen·2018· 9 citedOpen Access
Discovery of Novel Molecular Frameworks of Farnesoid X Receptor Modulators by Ensemble Machine Learning
ChemistryOpen·2018· 6 citedOpen Access
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Frequent Co-authors

Peter Westh(13), Kim Borch(10), Günther H. Peters(9), Jeppe Kari(8), Kenneth Jensen(7), Trine Holst Sørensen(7), Gustavo Avelar Molina(6), Bartłomiej Maciej Kołaczkowski(5), Kristian B. R. M. Krogh(5), Sereina Riniker(4), Corinna Schiano‐di‐Cola(4), Silke Flindt Badino(3), Nanna Røjel(3), Ana Mafalda Cavaleiro(3), Daniel Merk(3), Francesca Grisoni(3), Lukas Friedrich(3), Gisbert Schneider(3), Patrick Bleiziffer(2), Sune Schubert(2)