Sereina Riniker

ORCID

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 104

Top Venues

Journal of chemical information and modeling

Journal of chemical theory and computation

Physical chemistry chemical physics : PCCP

Journal of medicinal chemistry

This page only lists publications with an associated author ORCID identifier.

Publications

Gregory A Landrum, Jessica Braun, Paul Katzberger, Marc T Lehner, Sereina Riniker
lwreg: A Lightweight System for Chemical Registration and Data Storage. Journal of chemical information and modeling 64 (16) (2024)
Candide Champion, Philippe H Hünenberger, Sereina Riniker
Multistate Method to Efficiently Account for Tautomerism and Protonation in Alchemical Free-Energy Calculations. Journal of chemical theory and computation 20 (10) (2024)
Gregory A Landrum, Jessica Braun, Paul Katzberger, Marc T Lehner, Sereina Riniker
lwreg: A Lightweight System for Chemical Registration and Data Storage. Journal of chemical information and modeling 64 (16) (2024)
Gregory A Landrum, Jessica Braun, Paul Katzberger, Marc T Lehner, Sereina Riniker
lwreg: A Lightweight System for Chemical Registration and Data Storage. Journal of chemical information and modeling (2024)
Lukas R Benzenberg, Paul Katzberger, Ri Wu, Jonas B Metternich, Sereina Riniker, Renato Zenobi
Probing the Stability of a β-Hairpin Scaffold after Desolvation. The journal of physical chemistry letters 15 (19) (2024)
Clemens Isert, Kenneth Atz, Sereina Riniker, Gisbert Schneider
Exploring protein-ligand binding affinity prediction with electron density-based geometric deep learning. RSC advances 14 (7) (2024)
Candide Champion, Marc T Lehner, Albert A Smith, Fabien Ferrage, Nicolas Bolik-Coulon, Sereina Riniker
Unraveling motion in proteins by combining NMR relaxometry and molecular dynamics simulations: A case study on ubiquitin. The Journal of chemical physics 160 (10) (2024)
Etienne Cotter, Felix Pultar, Sereina Riniker, Karl-Heinz Altmann
Experimental and Theoretical Studies on the Reactions of Aliphatic Imines with Isocyanates. Chemistry (Weinheim an der Bergstrasse, Germany) (2024)
Candide Champion, Philippe H Hünenberger, Sereina Riniker
Multistate Method to Efficiently Account for Tautomerism and Protonation in Alchemical Free-Energy Calculations. Journal of chemical theory and computation 20 (10) (2024)
Etienne Cotter, Felix Pultar, Sereina Riniker, Karl-Heinz Altmann
Experimental and Theoretical Studies on the Reactions of Aliphatic Imines with Isocyanates. Chemistry (Weinheim an der Bergstrasse, Germany) (2024)
Paul Katzberger, Sereina Riniker
A general graph neural network based implicit solvation model for organic molecules in water. Chemical science 15 (28) (2024)
Gregory A Landrum, Sereina Riniker
Combining IC 50 or K i Values from Different Sources Is a Source of Significant Noise. Journal of chemical information and modeling 64 (5) (2024)
Candide Champion, Philippe H Hünenberger, Sereina Riniker
Multistate Method to Efficiently Account for Tautomerism and Protonation in Alchemical Free-Energy Calculations. Journal of chemical theory and computation 20 (10) (2024)
Gregory A Landrum, Sereina Riniker
Combining IC 50 or K i Values from Different Sources Is a Source of Significant Noise. Journal of chemical information and modeling (2024)
Gregory A Landrum, Sereina Riniker
Combining IC 50 or K i Values from Different Sources Is a Source of Significant Noise. Journal of chemical information and modeling 64 (5) (2024)
Candide Champion, Philippe H Hünenberger, Sereina Riniker
Multistate Method to Efficiently Account for Tautomerism and Protonation in Alchemical Free-Energy Calculations. Journal of chemical theory and computation (2024)
Lukas R Benzenberg, Paul Katzberger, Ri Wu, Jonas B Metternich, Sereina Riniker, Renato Zenobi
Probing the Stability of a β-Hairpin Scaffold after Desolvation. The journal of physical chemistry letters 15 (19) (2024)
Clemens Isert, Kenneth Atz, Sereina Riniker, Gisbert Schneider
Exploring protein-ligand binding affinity prediction with electron density-based geometric deep learning. RSC advances 14 (7) (2024)
Etienne Cotter, Felix Pultar, Sereina Riniker, Karl-Heinz Altmann
Experimental and Theoretical Studies on the Reactions of Aliphatic Imines with Isocyanates. Chemistry (Weinheim an der Bergstrasse, Germany) 30 (14) (2024)
Gregory A Landrum, Sereina Riniker
Combining IC 50 or K i Values from Different Sources Is a Source of Significant Noise. Journal of chemical information and modeling 64 (5) (2024)
Gregory A Landrum, Sereina Riniker
Combining IC 50 or K i Values from Different Sources Is a Source of Significant Noise. Journal of chemical information and modeling 64 (5) (2024)
Paul Katzberger, Sereina Riniker
A general graph neural network based implicit solvation model for organic molecules in water. Chemical science 15 (28) (2024)
Lukas R Benzenberg, Paul Katzberger, Ri Wu, Jonas B Metternich, Sereina Riniker, Renato Zenobi
Probing the Stability of a β-Hairpin Scaffold after Desolvation. The journal of physical chemistry letters (2024)
Gregory A Landrum, Jessica Braun, Paul Katzberger, Marc T Lehner, Sereina Riniker
lwreg: A Lightweight System for Chemical Registration and Data Storage. Journal of chemical information and modeling 64 (16) (2024)
Gregory A Landrum, Sereina Riniker
Combining IC 50 or K i Values from Different Sources Is a Source of Significant Noise. Journal of chemical information and modeling 64 (5) (2024)
Candide Champion, René Gall, Benjamin Ries, Salomé R Rieder, Emilia P Barros, Sereina Riniker
Accelerating Alchemical Free Energy Prediction Using a Multistate Method: Application to Multiple Kinases. Journal of chemical information and modeling (2023)
Lennard Böselt, Roy Aerts, Wouter A Herrebout, Sereina Riniker
Improving the IR spectra alignment algorithm with spectra deconvolution and combination with Raman or VCD spectroscopy. Physical chemistry chemical physics : PCCP 25 (3) (2023)
Emilia P Barros, Benjamin Ries, Candide Champion, Salomé R Rieder, Sereina Riniker
Accounting for Solvation Correlation Effects on the Thermodynamics of Water Networks in Protein Cavities. Journal of chemical information and modeling (2023)
Stephanie M Linker, Christian Schellhaas, Anna S Kamenik, Mac M Veldhuizen, Franz Waibl, Hans-Jörg Roth, Marianne Fouché, Stephane Rodde, Sereina Riniker
Lessons for Oral Bioavailability: How Conformationally Flexible Cyclic Peptides Enter and Cross Lipid Membranes. Journal of medicinal chemistry 66 (4) (2023)
Jonas B Metternich, Paul Katzberger, Anna S Kamenik, Prince Tiwari, Ri Wu, Sereina Riniker, Renato Zenobi
Influence of the Fluorophore Mobility on Distance Measurements by Gas-Phase FRET. The journal of physical chemistry. A (2023)
Stephanie M Linker, Christian Schellhaas, Anna S Kamenik, Mac M Veldhuizen, Franz Waibl, Hans-Jörg Roth, Marianne Fouché, Stephane Rodde, Sereina Riniker
Lessons for Oral Bioavailability: How Conformationally Flexible Cyclic Peptides Enter and Cross Lipid Membranes. Journal of medicinal chemistry 66 (4) (2023)
Lennard Böselt, Roy Aerts, Wouter A Herrebout, Sereina Riniker
Improving the IR spectra alignment algorithm with spectra deconvolution and combination with Raman or VCD spectroscopy. Physical chemistry chemical physics : PCCP 25 (3) (2023)
Moritz Thürlemann, Sereina Riniker
Hybrid classical/machine-learning force fields for the accurate description of molecular condensed-phase systems. Chemical science 14 (44) (2023)
Lennard Böselt, Roy Aerts, Wouter A Herrebout, Sereina Riniker
Improving the IR spectra alignment algorithm with spectra deconvolution and combination with Raman or VCD spectroscopy. Physical chemistry chemical physics : PCCP 25 (3) (2023)
Patrick Bleiziffer, Kay Schaller, Sereina Riniker
Correction to "Machine Learning of Partial Charges Derived From High-Quality Quantum-Mechanical Calculations". Journal of chemical information and modeling (2023)
Moritz Thürlemann, Lennard Böselt, Sereina Riniker
Regularized by Physics: Graph Neural Network Parametrized Potentials for the Description of Intermolecular Interactions. Journal of chemical theory and computation (2023)
Stephanie M Linker, Christian Schellhaas, Anna S Kamenik, Mac M Veldhuizen, Franz Waibl, Hans-Jörg Roth, Marianne Fouché, Stephane Rodde, Sereina Riniker
Lessons for Oral Bioavailability: How Conformationally Flexible Cyclic Peptides Enter and Cross Lipid Membranes. Journal of medicinal chemistry 66 (4) (2023)
Moritz Thürlemann, Lennard Böselt, Sereina Riniker
Regularized by Physics: Graph Neural Network Parametrized Potentials for the Description of Intermolecular Interactions. Journal of chemical theory and computation (2023)
Moritz Thürlemann, Sereina Riniker
Energy-based clustering: Fast and robust clustering of data with known likelihood functions. The Journal of chemical physics 159 (2) (2023)
Stephanie M Linker, Christian Schellhaas, Anna S Kamenik, Mac M Veldhuizen, Franz Waibl, Hans-Jörg Roth, Marianne Fouché, Stephane Rodde, Sereina Riniker
Lessons for Oral Bioavailability: How Conformationally Flexible Cyclic Peptides Enter and Cross Lipid Membranes. Journal of medicinal chemistry 66 (4) (2023)
Moritz Thürlemann, Lennard Böselt, Sereina Riniker
Regularized by Physics: Graph Neural Network Parametrized Potentials for the Description of Intermolecular Interactions. Journal of chemical theory and computation (2023)
Stephanie M Linker, Christian Schellhaas, Anna S Kamenik, Mac M Veldhuizen, Franz Waibl, Hans-Jörg Roth, Marianne Fouché, Stephane Rodde, Sereina Riniker
Lessons for Oral Bioavailability: How Conformationally Flexible Cyclic Peptides Enter and Cross Lipid Membranes. Journal of medicinal chemistry 66 (4) (2023)
Lennard Böselt, Roy Aerts, Wouter A Herrebout, Sereina Riniker
Improving the IR spectra alignment algorithm with spectra deconvolution and combination with Raman or VCD spectroscopy. Physical chemistry chemical physics : PCCP 25 (3) (2023)
Stephanie M Linker, Christian Schellhaas, Anna S Kamenik, Mac M Veldhuizen, Franz Waibl, Hans-Jörg Roth, Marianne Fouché, Stephane Rodde, Sereina Riniker
Lessons for Oral Bioavailability: How Conformationally Flexible Cyclic Peptides Enter and Cross Lipid Membranes. Journal of medicinal chemistry (2023)
Paul Katzberger, Sereina Riniker
Implicit solvent approach based on generalized Born and transferable graph neural networks for molecular dynamics simulations. The Journal of chemical physics 158 (20) (2023)
Marc T Lehner, Paul Katzberger, Niels Maeder, Carl C G Schiebroek, Jakob Teetz, Gregory A Landrum, Sereina Riniker
DASH: Dynamic Attention-Based Substructure Hierarchy for Partial Charge Assignment. Journal of chemical information and modeling (2023)
Anna Sophia Kamenik, Stephanie M Linker, Sereina Riniker
Enhanced sampling without borders: on global biasing functions and how to reweight them. Physical chemistry chemical physics : PCCP 24 (3) (2022)
Salomé R Rieder, Benjamin Ries, Alžbeta Kubincová, Candide Champion, Emilia P Barros, Philippe H Hünenberger, Sereina Riniker
Leveraging the sampling efficiency of RE-EDS in OpenMM using a shifted reaction-field with an atom-based cutoff. The Journal of chemical physics 157 (10) (2022)
Salomé R Rieder, Benjamin Ries, Candide Champion, Emilia P Barros, Philippe H Hünenberger, Sereina Riniker
Replica-Exchange Enveloping Distribution Sampling: Calculation of Relative Free Energies in GROMOS. Chimia 76 (4) (2022)
Tomas Fiala, Emilia P Barros, Marc-Olivier Ebert, Enrico Ruijsenaars, Sereina Riniker, Helma Wennemers
Frame Shifts Affect the Stability of Collagen Triple Helices. Journal of the American Chemical Society 144 (40) (2022)
Lennard Böselt, Roy Aerts, Wouter A Herrebout, Sereina Riniker
Improving the IR spectra alignment algorithm with spectra deconvolution and combination with Raman or VCD spectroscopy. Physical chemistry chemical physics : PCCP (2022)
Benjamin Ries, Karl Normak, R Gregor Weiß, Salomé R Rieder, Emilia P Barros, Candide Champion, Gerhard König, Sereina Riniker
Relative free-energy calculations for scaffold hopping-type transformations with an automated RE-EDS sampling procedure. Journal of computer-aided molecular design 36 (2) (2022)
Moritz Thürlemann, Lennard Böselt, Sereina Riniker
Learning Atomic Multipoles: Prediction of the Electrostatic Potential with Equivariant Graph Neural Networks. Journal of chemical theory and computation 18 (3) (2022)
Stephanie M Linker, Christian Schellhaas, Benjamin Ries, Hans-Jörg Roth, Marianne Fouché, Stephane Rodde, Sereina Riniker
Polar/apolar interfaces modulate the conformational behavior of cyclic peptides with impact on their passive membrane permeability. RSC advances 12 (10) (2022)
Salomé R Rieder, Benjamin Ries, Kay Schaller, Candide Champion, Emilia P Barros, Philippe H Hünenberger, Sereina Riniker
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 62 (12) (2022)
Benjamin Ries, Salomé R Rieder, Clemens Rhiner, Philippe H Hünenberger, Sereina Riniker
RestraintMaker: a graph-based approach to select distance restraints in free-energy calculations with dual topology. Journal of computer-aided molecular design 36 (3) (2022)
Thomas Stadelmann, Govindan Subramanian, Sanjay Menon, Chad E Townsend, R Scott Lokey, Marc-Olivier Ebert, Sereina Riniker
Connecting the conformational behavior of cyclic octadepsipeptides with their ionophoric property and membrane permeability. Organic & biomolecular chemistry 18 (36) (2022)
Thomas Stadelmann, Chantal Balmer, Sereina Riniker, Marc-Olivier Ebert
Impact of solvent interactions on 1 H and 13 C chemical shifts investigated using DFT and a reference dataset recorded in CDCl 3 and CCl 4 . Physical chemistry chemical physics : PCCP 24 (38) (2022)
Albert Hofstetter, Lennard Böselt, Sereina Riniker
Graph-convolutional neural networks for (QM)ML/MM molecular dynamics simulations. Physical chemistry chemical physics : PCCP 24 (37) (2022)
Shuzhe Wang, Kajo Krummenacher, Gregory A Landrum, Benjamin D Sellers, Paola Di Lello, Sarah J Robinson, Bryan Martin, Jeffrey K Holden, Jeffrey Y K Tom, Anastasia C Murthy, Nataliya Popovych, Sereina Riniker
Incorporating NOE-Derived Distances in Conformer Generation of Cyclic Peptides with Distance Geometry. Journal of chemical information and modeling 62 (3) (2022)
Carmen Esposito, Gregory A Landrum, Nadine Schneider, Nikolaus Stiefl, Sereina Riniker
GHOST: Adjusting the Decision Threshold to Handle Imbalanced Data in Machine Learning. Journal of chemical information and modeling 61 (6) (2021)
Shuzhe Wang, Gerhard König, Hans-Jörg Roth, Marianne Fouché, Stephane Rodde, Sereina Riniker
Effect of Flexibility, Lipophilicity, and the Location of Polar Residues on the Passive Membrane Permeability of a Series of Cyclic Decapeptides. Journal of medicinal chemistry 64 (17) (2021)
Lennard Böselt, Moritz Thürlemann, Sereina Riniker
Machine Learning in QM/MM Molecular Dynamics Simulations of Condensed-Phase Systems. Journal of chemical theory and computation 17 (5) (2021)
Felix Pultar, Moritz E Hansen, Susanne Wolfrum, Lennard Böselt, Ricardo Fróis-Martins, Susanne Bloch, Alberto G Kravina, Deren Pehlivanoglu, Christina Schäffer, Salomé LeibundGut-Landmann, Sereina Riniker, Erick M Carreira
Mutanobactin D from the Human Microbiome: Total Synthesis, Configurational Assignment, and Biological Evaluation. Journal of the American Chemical Society 143 (27) (2021)
Kira A Armacost, Sereina Riniker, Zoe Cournia
Novel Directions in Free Energy Methods and Applications. Journal of chemical information and modeling 60 (1) (2021)
Stephanie M Linker, R Gregor Weiß, Sereina Riniker
Connecting dynamic reweighting Algorithms: Derivation of the dynamic reweighting family tree. The Journal of chemical physics 153 (23) (2021)
Mahendra Awale, Jérôme Hert, Laura Guasch, Sereina Riniker, Christian Kramer
The Playbooks of Medicinal Chemistry Design Moves. Journal of chemical information and modeling 61 (2) (2021)
Kira A Armacost, Sereina Riniker, Zoe Cournia
Exploring Novel Directions in Free Energy Calculations. Journal of chemical information and modeling 60 (11) (2021)
Jasmine Egli, Carmen Esposito, Mike Müri, Sereina Riniker, Helma Wennemers
Influence of Lipidation on the Folding and Stability of Collagen Triple Helices-An Experimental and Theoretical Study. Journal of the American Chemical Society 143 (15) (2021)
Gerhard König, Benjamin Ries, Philippe H Hünenberger, Sereina Riniker
Efficient Alchemical Intermediate States in Free Energy Calculations Using λ-Enveloping Distribution Sampling. Journal of chemical theory and computation 17 (9) (2021)
Christian Comeau, Benjamin Ries, Thomas Stadelmann, Jacob Tremblay, Sylvain Poulet, Ulrike Fröhlich, Jérôme Côté, Pierre-Luc Boudreault, Rabeb Mouna Derbali, Philippe Sarret, Michel Grandbois, Grégoire Leclair, Sereina Riniker, Eric Marsault
Modulation of the Passive Permeability of Semipeptidic Macrocycles: N- and C-Methylations Fine-Tune Conformation and Properties. Journal of medicinal chemistry 64 (9) (2021)
R Gregor Weiß, Benjamin Ries, Shuzhe Wang, Sereina Riniker
Volume-scaled common nearest neighbor clustering algorithm with free-energy hierarchy. The Journal of chemical physics 154 (8) (2021)
Corina Mathew, R Gregor Weiß, Christoph Giese, Chia-Wei Lin, Marie-Estelle Losfeld, Rudi Glockshuber, Sereina Riniker, Markus Aebi
Glycan-protein interactions determine kinetics of N-glycan remodeling. RSC chemical biology 2 (3) (2021)
R Gregor Weiß, Marie-Estelle Losfeld, Markus Aebi, Sereina Riniker
N-Glycosylation Enhances Conformational Flexibility of Protein Disulfide Isomerase Revealed by Microsecond Molecular Dynamics and Markov State Modeling. The journal of physical chemistry. B 125 (33) (2021)
Benjamin Ries, Stephanie M Linker, David F Hahn, Gerhard König, Sereina Riniker
Ensembler: A Simple Package for Fast Prototyping and Teaching Molecular Simulations. Journal of chemical information and modeling 61 (2) (2021)
Carmen Esposito, Shuzhe Wang, Udo E W Lange, Frank Oellien, Sereina Riniker
Combining Machine Learning and Molecular Dynamics to Predict P-Glycoprotein Substrates. Journal of chemical information and modeling 60 (10) (2020)
Lennard Böselt, Reinhard Dötzer, Sandra Steiner, Michaela Stritzinger, Susanne Salzmann, Sereina Riniker
Determining the Regiochemistry and Relative Stereochemistry of Small and Druglike Molecules Using an Alignment Algorithm for Infrared Spectra. Analytical chemistry 92 (13) (2020)
Mahendra Awale, Sereina Riniker, Christian Kramer
Matched Molecular Series Analysis for ADME Property Prediction. Journal of chemical information and modeling 60 (6) (2020)
Gerhard König, Sereina Riniker
On the faithfulness of molecular mechanics representations of proteins towards quantum-mechanical energy surfaces. Interface focus 10 (6) (2020)
Shuzhe Wang, Jagna Witek, Gregory A Landrum, Sereina Riniker
Improving Conformer Generation for Small Rings and Macrocycles Based on Distance Geometry and Experimental Torsional-Angle Preferences. Journal of chemical information and modeling 60 (4) (2020)
Julia Gebhardt, Matthias Kiesel, Sereina Riniker, Niels Hansen
Combining Molecular Dynamics and Machine Learning to Predict Self-Solvation Free Energies and Limiting Activity Coefficients. Journal of chemical information and modeling 60 (11) (2020)
Marina P Oliveira, Maurice Andrey, Salomé R Rieder, Leyla Kern, David F Hahn, Sereina Riniker, Bruno A C Horta, Philippe H Hünenberger
Systematic Optimization of a Fragment-Based Force Field against Experimental Pure-Liquid Properties Considering Large Compound Families: Application to Saturated Haloalkanes. Journal of chemical theory and computation 16 (12) (2020)
Gerhard König, Nina Glaser, Benjamin Schroeder, Alžbeta Kubincová, Philippe H Hünenberger, Sereina Riniker
An Alternative to Conventional λ-Intermediate States in Alchemical Free Energy Calculations: λ-Enveloping Distribution Sampling. Journal of chemical information and modeling 60 (11) (2020)
Shuzhe Wang, Sereina Riniker
Use of molecular dynamics fingerprints (MDFPs) in SAMPL6 octanol-water log P blind challenge. Journal of computer-aided molecular design 34 (4) (2019)
Lennard Böselt, Dominik Sidler, Tobias Kittelmann, Jürgen Stohner, Daniel Zindel, Trixie Wagner, Sereina Riniker
Determination of Absolute Stereochemistry of Flexible Molecules Using a Vibrational Circular Dichroism Spectra Alignment Algorithm. Journal of chemical information and modeling 59 (5) (2019)
Dominik Sidler, Patrick Bleiziffer, Sereina Riniker
Beyond the Rosenfeld Equation: Computation of Vibrational Circular Dichroism Spectra for Anisotropic Solutions. Journal of chemical theory and computation 15 (4) (2019)
Albert A Smith, Matthias Ernst, Sereina Riniker, Beat H Meier
Localized and Collective Motions in HET-s(218-289) Fibrils from Combined NMR Relaxation and MD Simulation. Angewandte Chemie (International ed. in English) 58 (28) (2019)
Annick Renevey, Sereina Riniker
Benchmarking Hybrid Atomistic/Coarse-Grained Schemes for Proteins with an Atomistic Water Layer. The journal of physical chemistry. B 123 (14) (2019)
Dominik Sidler, Simon Frasch, Michael Cristòfol-Clough, Sereina Riniker
Anisotropic reaction field correction for long-range electrostatic interactions in molecular dynamics simulations. The Journal of chemical physics 148 (23) (2018)
Sereina Riniker
Fixed-Charge Atomistic Force Fields for Molecular Dynamics Simulations in the Condensed Phase: An Overview. Journal of chemical information and modeling 58 (3) (2018)
Dominik Sidler, Marc T Lehner, Simon Frasch, Michael Cristófol-Clough, Sereina Riniker
Density artefacts at interfaces caused by multiple time-step effects in molecular dynamics simulations. F1000Research (2018)
Andrea Volkamer, Sereina Riniker
Transition from Academia to Industry and Back. Journal of chemical information and modeling 58 (8) (2018)
Patrick Bleiziffer, Kay Schaller, Sereina Riniker
Machine Learning of Partial Charges Derived from High-Quality Quantum-Mechanical Calculations. Journal of chemical information and modeling 58 (3) (2018)
Dominik Sidler, Marc T Lehner, Simon Frasch, Michael Cristófol-Clough, Sereina Riniker
Density artefacts at interfaces caused by multiple time-step effects in molecular dynamics simulations. F1000Research (2018)
Haigang Song, Niels S van der Velden, Sally L Shiran, Patrick Bleiziffer, Christina Zach, Ramon Sieber, Aman S Imani, Florian Krausbeck, Markus Aebi, Michael F Freeman, Sereina Riniker, Markus Künzler, James H Naismith
A molecular mechanism for the enzymatic methylation of nitrogen atoms within peptide bonds. Science advances 4 (8) (2018)
Jagna Witek, Shuzhe Wang, Benjamin Schroeder, Robin Lingwood, Andreas Dounas, Hans-Jörg Roth, Marianne Fouché, Markus Blatter, Oliver Lemke, Bettina Keller, Sereina Riniker
Rationalization of the Membrane Permeability Differences in a Series of Analogue Cyclic Decapeptides. Journal of chemical information and modeling 59 (1) (2018)
Dominik Sidler, Marc T Lehner, Simon Frasch, Michael Cristófol-Clough, Sereina Riniker
Density artefacts at interfaces caused by multiple time-step effects in molecular dynamics simulations. F1000Research 7 (2018)
Dominik Sidler, Michael Cristòfol-Clough, Sereina Riniker
Efficient Round-Trip Time Optimization for Replica-Exchange Enveloping Distribution Sampling (RE-EDS). Journal of chemical theory and computation 13 (6) (2017)
Sereina Riniker, Gregory A Landrum, Floriane Montanari, Santiago D Villalba, Julie Maier, Johanna M Jansen, W Patrick Walters, Anang A Shelat
Virtual-screening workflow tutorials and prospective results from the Teach-Discover-Treat competition 2014 against malaria. F1000Research 6 (2017)
Sereina Riniker
Molecular Dynamics Fingerprints (MDFP): Machine Learning from MD Data To Predict Free-Energy Differences. Journal of chemical information and modeling 57 (4) (2017)

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Publication Activity (10 Years)

Top Topics

Top Venues

Sereina Riniker