Gerrit Groenhof - researchr alias

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Viewing Publication 1 - 10 from 10

2025

Discovery of a Noncompetitive Open-Flap Selective Inhibitor of Plasmepsin II with Antiplasmodial ActivityPedro A. Valiente, Yasel Guerra, Maarten G. Wolf, Isel Pascual, Enrique Rudiño-Piñera, Isabelle Florent, Tirso Pons, Gerrit Groenhof. jcisd, 65(4):2038-2051, 2025. [doi]

2024

phbuilder: A Tool for Efficiently Setting up Constant pH Molecular Dynamics Simulations in GROMACSAnton Jansen, Noora Aho, Gerrit Groenhof, Pavel Buslaev, Berk Hess. jcisd, 64(3):567-574, 2024. [doi]

2020

GROMEX: A Scalable and Versatile Fast Multipole Method for Biomolecular SimulationBartosz Kohnke, Thomas R. Ullmann, Andreas Beckmann, Ivo Kabadshow, David Haensel, Laura Morgenstern, Plamen Dobrev, Gerrit Groenhof, Carsten Kutzner, Berk Hess, Holger Dachsel, Helmut Grubmüller. In Hans-Joachim Bungartz, Severin Reiz, Benjamin Uekermann, Philipp Neumann, Wolfgang E. Nagel, editors, Software for Exascale Computing - SPPEXA 2016-2019. Volume 136 of Lecture Notes in Computational Science and Engineering, pages 517-543, Springer, 2020. [doi]

2016

Corrigendum: g_membed: Efficient insertion of a membrane protein into an equilibrated lipid bilayer with minimal perturbationMaarten G. Wolf, Martin Hoefling, Camilo Aponte-Santamaría, Helmut Grubmüller, Gerrit Groenhof. jcc, 37(21):2038, 2016. [doi]

2015

New QM/MM implementation of the DFTB3 method in the gromacs packageTomás Kubar, Kai Welke, Gerrit Groenhof. jcc, 36(26):1978-1989, 2015. [doi]

2014

Explicit proton transfer in classical molecular dynamics simulationsMaarten G. Wolf, Gerrit Groenhof. jcc, 35(8):657-671, 2014. [doi]

2012

Evaluating nonpolarizable nucleic acid force fields: A systematic comparison of the nucleobases hydration free energies and chloroform-to-water partition coefficientsMaarten G. Wolf, Gerrit Groenhof. jcc, 33(28):2225-2232, 2012. [doi]

2010

g_membed: Efficient insertion of a membrane protein into an equilibrated lipid bilayer with minimal perturbationMaarten G. Wolf, Martin Hoefling, Camilo Aponte-Santamaría, Helmut Grubmüller, Gerrit Groenhof. jcc, 31(11):2169-2174, 2010. [doi]

2008

Chromophore Protonation State Controls Photoswitching of the Fluoroprotein asFP595Lars V. Schäfer, Gerrit Groenhof, Martial Boggio-Pasqua, Michael A. Robb, Helmut Grubmüller. ploscb, 4(3), 2008. [doi]

2005

GROMACS: Fast, flexible, and freeDavid van der Spoel, Erik Lindahl, Berk Hess, Gerrit Groenhof, Alan E. Mark, Herman J. C. Berendsen. jcc, 26(16):1701-1718, 2005. [doi]

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