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Sereina Riniker

Research Interests

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Articles (20)

Collaborators (3)

Chris Oostenbrink

Thomas Magauer

Professor of Synthesis and Synthetic Methodology

University of Innsbruck

Ole Pless

Fraunhofer Institute for Translational Medicine and Pharmacology

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Sereina Riniker

Research Interests

Explore related searches

Articles (20)

Collaborators (3)

Chris Oostenbrink

Thomas Magauer

Ole Pless

Make your next move.

Sereina Riniker

Research Interests

Explore related searches

Articles (20)

Yield Smarter, Not Harder: Good Practices for Machine Learning of Reaction Outcomes

Smoother Alchemical Transformations via Enveloping Distribution Sampling for Free-Energy Estimation

Balancing Data Quantity and Quality: Evaluating Curation Strategies for Bioactivity Prediction in Lead Optimization

How well do classical and multiscale QM/MM molecular dynamics simulations capture stereoelectronic effects? A comparative study on atropisomerism

Machine learning, docking, or physics for structure prediction of ligand-induced ternary complexes

Multiscale Neural Network Potential with Anisotropic Message Passing for the Fast and Accurate Simulation of Protein Dynamics and Enzymatic Reactions

Structures of ALG3/9/12 reveal the assembly logic of the <i>N</i>-glycan oligomannose core

Torsion angular bin strings: algorithmic update and additional validation

A Robust and Versatile QM/MM Interface for Molecular Dynamics in GROMOS

Asymmetric total synthesis of glauconic and glaucanic acid

Linker Modification Enables Control of Key Functional Group Orientation in Macrocycles

Cooperative Free Energy: Induced Protein-Protein Interactions and Cooperative Solvation in Ternary Complexes

Efficient Multistate Free-Energy Calculations with QM/MM Accuracy Using Replica-Exchange Enveloping Distribution Sampling

Eﬃcient Multistate Free-Energy Calculations with QM/MM Accuracy using Replica-Exchange Enveloping Distribution Sampling

Mutanobactin D from the Human Microbiome: Chemistry, Biology and Molecular Dynamics Studies

Neural Network Potential with Multiresolution Approach Enables Accurate Prediction of Reaction Free Energies in Solution

Probing the Stability of a β-Hairpin Scaffold after Desolvation (vol 15, pg 5041, 2024)

Rapid Access to Small Molecule Conformational Ensembles in Organic Solvents Enabled by Graph Neural Network-Based Implicit Solvent Model

Transferring Knowledge from MM to QM for a Graph Neural Network Based Implicit QM Solvent

Transferring Knowledge from MM to QM: A Graph Neural Network-Based Implicit Solvent Model for Small Organic Molecules

Collaborators (3)

Chris Oostenbrink

Thomas Magauer

Ole Pless

Make your next move.