个人简介

Sereina Riniker has been an Assistant Professor (with tenure track) of Computational Chemistry at the Laboratory of Organic Chemistry since June 2014. She was born in Lenzburg (Switzerland) in 1985. In 2008, she completed her master’s degree in chemistry at ETH Zurich, with a research project at the Autonomous University of Barcelona with Prof. Xavier Daura. After an internship in the research department of Givaudan AG and a research stay in the group of Prof. Berend Smit at UC Berkeley, she returned in 2009 to ETH Zurich to obtain a PhD in molecular dynamics simulations with Prof. Wilfred van Gunsteren. From 2012 to 2014, she held a postdoctoral position in cheminformatics under the supervision of Dr. Gregory Landrum at the Novartis Institutes for BioMedical Research in Basel and Cambridge, Massachusetts. Honours Year Distinction 2014 Teach-Discover-Treat challenge 2014 – 1st place, OpenEye award 2013 ETH medal for the doctoral thesis 2011 Presentation award, Young Modeller’s Forum, London, UK 2010 IBM Research Prize for Computer Modelling and Simulations in Chemistry, 2007 Oskar Jeger scholarship, ETH Zurich (2007/2008)

研究领域

Computational Chemistry

Her research focuses on computer simulations of biological systems at the atomic level. She develops and applies methods for calculating free energy differences, conformational analysis, and enhanced sampling.

近期论文

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"The impact of molecular dynamics on drug design: applications for the characterization of ligand–macromolecule complexes", Mortier J.; Rakers C.; Bermudez M.; Murgueitio M. S.; Riniker S.; Wolber G., Drug Discov. Today 2015, online, DOI:10.1016/j.drudis.2015.01.003 "Scents and Sense: In silico perspectives on olfactory receptors", Don C. G.; Riniker S., J. Comput. Chem. 2014, 35, 2279. "Crossing the boundaries within computational chemistry: from molecular dynamis to cheminformatics and back", Riniker S., CHIMIA 2014, 68, 620. "The key to predicting the stability of protein mutants lies in an accurate description and proper configurational sampling of the folded and denatured states", Eichenberger A.; van Gunsteren W. F.; Riniker S.; von Ziegler L.; Hansen N., BBA General Subjects 2014, 1850, 983. "Rapid sampling of folding equilibria of β‐peptides in methanol using a supramolecular solvent model", Huang W.; Riniker S.; van Gunsteren W. F., J. Chem. Theory Comput. 2014, 10, 2213. "Using information from historical high-throughput screens to predict active compounds", Riniker S.; Wang Y.; Jenkins J. L.; Landrum G. A., J. Chem. Inf. Model. 2014, 54, 1880. "Heterogeneous classifier fusion for ligand-based virtual screening: or, how decision making by committee can be a good thing", Riniker S.; Fechner N., Landrum G. A., J. Chem. Inf. Model. 2013, 53, 2829. "Similarity maps - a visualization strategy for molecular fingerprints and machine-learning methods", Riniker S., Landrum G. A., J. Cheminf. 2013, 5, 43. "Open-source platform to benchmark fingerprints for ligand-based virtual screening", Riniker S.; Landrum G. A., J. Cheminf. 2013, 5, 26. "Free enthalpy differences between α-, π-, and 310-helices of an atomic level fine-grained alanine deca-peptide solvated in supra-molecular coarse-grained water", Lin Z.; Riniker S.; van Gunsteren W. F., J. Chem. Theory Comput. 2013, 9, 1328. "Multi-resolution simulation of biomolecular systems: a review of methodological issues", Meier K.; Choutko A.; Dolenc J.; Eichenberger A.; Riniker S.; van Gunsteren W. F., Angew. Chem. Int. Ed. 2013, 52, 2820. "Free enthalpies of replacing water molecules in protein binding pockets", Riniker S.; Barandun L. J.; Diederich F.; Krämer O.; Steffen A.; van Gunsteren W. F., J. Comput. Aided Mol. Des. 2012, 26, 1293. "Structural effects of an atomic-level layer of water molecules around proteins solvated in supra-molecular coarse-grained water", Riniker S.; Eichenberger A. P.; van Gunsteren W. F., J. Phys. Chem. B 2012, 116, 8873. "Solvating atomic level fine-grained proteins in supra-molecular coarse-grained water for molecular dynamics simulations", Riniker S.; Eichenberger A. P.; van Gunsteren W. F., Eur. Biophys. J. 2012, 41, 647. "Mixing coarse-grained and fine-grained water in molecular dynamics simulations of a single system", Riniker S.; van Gunsteren W. F., J. Chem. Phys. 2012, 137, 044120. "On developing coarse-grained models for biomolecular simulation: a review", Riniker S.; Allison J. R.; van Gunsteren W. F., Phys. Chem. Chem. Phys. 2012, 14, 12423. "Reoptimized interaction parameters for the peptide-backbone model compound N-methylacetamide in the GROMOS force field: Influence on the folding properties of two beta-peptides in methanol", Horta B. A. C.; Lin Z.; Huang W.; Riniker S.; van Gunsteren W. F.; Hünenberger P. H., J. Comput. Chem. 2012, 33, 1907. "Temperature dependence of the dielectric permittivity of acetic acid, propionic acid and their methyl esters: a molecular dynamics simulation study", Riniker S.; Horta B. A. C.; Thijssen B.; Gupta S.; van Gunsteren W. F.; Hünenberger P. H., ChemPhysChem 2012, 13, 1182. "Assessment of enveloping distribution sampling to calculate relative free enthalpies of binding for eight netropsin-DNA duplex complexes in aqueous solution", Hansen N.; Dolenc J.; Knecht M.; Riniker S.; van Gunsteren W. F., J. Comput. Chem. 2012, 33, 640. "Coarse-grained models for the solvents dimethyl sulfoxide, chloroform and methanol", Allison J.; Riniker S.; van Gunsteren W. F., J. Chem. Phys. 2012, 136, 054505.