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2023 May 8

Selective inhibitors of the PSEN1-gamma-secretase complex

2023 April 26

Controlled sulfur-based engineering confers mouldability to phosphorothioate antisense oligonucleotides

2023 March 27

Are Deep Learning Structural Models Sufficiently Accurate for Virtual Screening? Application of Docking Algorithms to AlphaFold2 Predicted Structures

2023 March 17

Preclinical evaluation of a COVID-19 vaccine candidate based on a recombinant RBD fusion heterodimer of SARS-CoV-2

2023 January 23

Enzymatic C4-Epimerization of UDP-Glucuronic Acid: Precisely Steered Rotation of a Transient 4-Keto Intermediate for an Inverted Reaction without Decarboxylation

2023 January 18

Brave new surfactant world revisited by thermoalkalophilic lipases: computational insights into the role of SDS as a substrate analog

2023 January 9

High-Throughput Prediction of the Impact of Genetic Variability on Drug Sensitivity and Resistance Patterns for Clinically Relevant Epidermal Growth Factor Receptor Mutations from Atomistic Simulations

2022 December 26

MEP pathway products allosterically promote monomerization of deoxy-D-xylulose-5-phosphate synthase to feedback-regulate their supply

2022 December 17

Recent PELE Developments and Applications in Drug Discovery Campaigns

2022 September 26

Are Deep Learning Structural Models Sufficiently Accurate for Free-Energy Calculations? Application of FEP+ to AlphaFold2-Predicted Structures

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Antibodies Antigens Docking Drug Repurposing Enzyme Directed Evolution Enzyme profiling Induced fit MD MM/QM Molecular Dynamics PELE PELE-DNA/RNA Peptides PPI RNA Software Development Target Profiling