Sereina Riniker

92PUBLICATIONS
101CO-AUTHORS
Process control and simulationChemical thermodynamics and energeticsEvolutionary computationBiomolecular modelling and designStatistical mechanics in chemistry
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Publications (92)

|Jul 22, 2026
Yield Smarter, Not Harder: Good Practices for Machine Learning of Reaction Outcomes.

|Jul 13, 2026
Smoother Alchemical Transformations via Enveloping Distribution Sampling for Free-Energy Estimation.

|Jul 01, 2026
Multiscale Neural Network Potential with Anisotropic Message Passing for the Fast and Accurate Simulation of Protein Dynamics and Enzymatic Reactions.

|Jun 23, 2026
Balancing Data Quantity and Quality: Evaluating Curation Strategies for Bioactivity Prediction in Lead Optimization.

|Mar 24, 2026
How well do classical and multiscale QM/MM molecular dynamics simulations capture stereoelectronic effects? A comparative study on atropisomerism.

Domen Pregeljc, Sereina Riniker

|Mar 11, 2026
Structures of ALG3/9/12 reveal the assembly logic of the N-glycan oligomannose core.

J Andrew N Alexander, Shu-Yu Chen, Somnath Mukherjee

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Frequent Collaborators

13 joint publications

Gregory A Landrum

11 joint publications

Paul Katzberger

10 joint publications

Philippe H Hünenberger

10 joint publications

Benjamin Ries