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Journal of Chemical Theory and Computation|December 4, 2015
Simulated Solute TemperingRobert Denschlag, Martin Lingenheil, Paul Tavan, et al.Journal of Chemical Theory and Computation|February 3, 2016
Simulated Solute Tempering in Fully Polarizable Hybrid QM/MM Molecular Dynamics SimulationsMagnus Schwörer, Christoph Wichmann, Erik Gawehn, et al.The Journal of Physical Chemistry. B|February 12, 2011
IR spectra of flavins in solution: DFT/MM description of redox effectsBenjamin Rieff, Sebastian Bauer, Gerald Mathias, et al.Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|November 28, 2008
Potential proton-release channels in bacteriorhodopsinAlain Chaumont, Marcel Baer, Gerald Mathias, et al.The Journal of Chemical Physics|March 16, 2015
Utilizing fast multipole expansions for efficient and accurate quantum-classical molecular dynamics simulationsMagnus Schwörer, Konstantin Lorenzen, Gerald Mathias, et al.The Journal of Physical Chemistry. B|September 21, 2010
Probing the hydration structure of polarizable halides: a multiedge XAFS and molecular dynamics study of the iodide anionJohn L Fulton, Gregory K Schenter, Marcel D Baer, et al.Nanoscale|November 13, 2025
Multi-stimuli responsive nanomaterials assembled from spiropyran-containing peptoidsProgyateg Chakma, Bradley S Harris, Chenyang Shi, et al.The Journal of Physical Chemistry. B|June 3, 2020
Resolving Heterogeneous Dynamics of Excess Protons in Aqueous Solution with Rate TheorySantanu Roy, Gregory K Schenter, Joseph A Napoli, et al.The Journal of Chemical Physics|November 24, 2018
Detecting the undetectable: The role of trace surfactant in the Jones-Ray effectTimothy T Duignan, Mengsu Peng, Anh V Nguyen, et al.Science Advances|May 17, 2024
Molecular mechanism of trehalose 6-phosphate inhibition of the plant metabolic sensor kinase SnRK1Jantana Blanford, Zhiyang Zhai, Marcel D Baer, et al.Pageof 8