Journal of Chemical Information and Modeling

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American Chemical Society
 
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  • 2025 | Journal Article
    ​ ​Valiente, Pedro A., Yasel Guerra, Maarten G. Wolf, Isel Pascual, Enrique Rudiño-Piñera, Isabelle Florent, Tirso Pons, and Gerrit Groenhof. "Discovery of a Noncompetitive Open-Flap Selective Inhibitor of Plasmepsin II with Antiplasmodial Activity​." ​Journal of Chemical Information and Modeling ​65, no. 4 (2025): ​2038​-2051​. ​https://doi.org/10.1021/acs.jcim.4c02059.
    ​Details  DOI 
  • 2024 | Journal Article
    ​ ​Hahn, David F., Vytautas Gapsys, Bert L. de Groot, David L. Mobley, and Gary Tresadern. "Current State of Open Source Force Fields in Protein–Ligand Binding Affinity Predictions​." ​Journal of Chemical Information and Modeling (2024): ​acs.jcim.4c00417​. ​https://doi.org/10.1021/acs.jcim.4c00417.
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  • 2024 | Journal Article
    ​ ​de Bruyn, Emile, Anton Emil Dorn, Giulia Rossetti, Claudio Fernandez, Tiago Fleming Outeiro, Jörg Bernhard Schulz, and Paolo Carloni. "Impact of Phosphorylation on the Physiological Form of Human alpha-Synuclein in Aqueous Solution​." ​Journal of Chemical Information and Modeling (2024): ​acs.jcim.4c01172​. ​https://doi.org/10.1021/acs.jcim.4c01172.
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  • 2023 | Journal Article | 
    ​ ​Uranga, Jon, and Ricardo A. Mata. "The Catalytic Mechanism of Acetoacetate Decarboxylase: A Detailed Study of Schiff Base Formation, Protonation States, and Their Impact on Catalysis​." ​Journal of Chemical Information and Modeling ​63, no. 10 (2023): ​3118​-3127​. ​https://doi.org/10.1021/acs.jcim.3c00241.
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  • 2023 | Journal Article
    ​ ​Gomez, Aharon, Tobias J. Erb, Helmut Grubmüller, and Esteban Vöhringer-Martinez. "Conformational Dynamics of the Most Efficient Carboxylase Contributes to Efficient CO 2 Fixation​." ​Journal of Chemical Information and Modeling ​63, no. 24 (2023): ​7807​-7815​. ​https://doi.org/10.1021/acs.jcim.3c01447.
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  • 2022 | Journal Article
    ​ ​Gapsys, Vytautas, David F. Hahn, Gary Tresadern, David L. Mobley, Markus Rampp, and Bert L. de Groot. "Pre-Exascale Computing of Protein–Ligand Binding Free Energies with Open Source Software for Drug Design​." ​Journal of Chemical Information and Modeling ​62, no. 5 (2022): ​1172​-1177​. ​https://doi.org/10.1021/acs.jcim.1c01445.
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  • 2022 | Journal Article
    ​ ​Kutzner, Carsten, Christian Kniep, Austin Cherian, Ludvig Nordstrom, Helmut Grubmüller, Bert L. de Groot, and Vytautas Gapsys. "GROMACS in the Cloud: A Global Supercomputer to Speed Up Alchemical Drug Design​." ​Journal of Chemical Information and Modeling (2022): ​acs.jcim.2c00044​. ​https://doi.org/10.1021/acs.jcim.2c00044.
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  • 2021 | Journal Article | 
    ​ ​Uranga, Jon, Lukas Hasecke, Jonny Proppe, Jan Fingerhut, and Ricardo A. Mata. "Theoretical Studies of the Acid–Base Equilibria in a Model Active Site of the Human 20S Proteasome​." ​Journal of Chemical Information and Modeling ​61, no. 4 (2021): ​1942​-1953​. ​https://doi.org/10.1021/acs.jcim.0c01459.
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  • 2019 | Journal Article | Research Paper
    ​ ​Abraham, Mark, Rossen Apostolov, Jonathan Barnoud, Paul Bauer, Christian Blau, Alexandre M. J. J. Bonvin, Matthieu Chavent et al. "Sharing Data from Molecular Simulations​." ​Journal of Chemical Information and Modeling ​59, no. 10 (2019): ​4093-4099​-4099​. ​https://doi.org/10.1021/acs.jcim.9b00665.
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  • 2018 | Journal Article
    ​ ​Fischer, André, Charleen G. Don, and Martin Smieško. "Molecular Dynamics Simulations Reveal Structural Differences among Allelic Variants of Membrane-Anchored Cytochrome P450 2D6​." ​Journal of Chemical Information and Modeling ​58, no. 9 (2018): ​1962​-1975​. ​https://doi.org/10.1021/acs.jcim.8b00080.
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  • 2017 | Journal Article
    ​ ​Gapsys, Vytautas, and Bert L. de Groot. "pmx Webserver: A User Friendly Interface for Alchemistry​." ​Journal of Chemical Information and Modeling ​57, no. 2 (2017): ​109​-114​. ​https://doi.org/10.1021/acs.jcim.6b00498.
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  • 2015 | Journal Article | Research Paper
    ​ ​Onila, Ionut, Tim ten Brink, Kai Fredriksson, Luca Codutti, Adam Mazur, Christian Griesinger, Teresa Carlomagno, and Thomas E. Exner. "On-the-Fly Integration of Data from a Spin-Diffusion-Based NMR Experiment into Protein-Ligand Docking​." ​Journal of Chemical Information and Modeling ​55, no. 9 (2015): ​1962​-1972​. ​https://doi.org/10.1021/acs.jcim.5b00235.
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  • 2012 | Journal Article
    ​ ​Feldt, Jonas, Ricardo A. Mata, and Johannes M. Dieterich. "Atomdroid: A Computational Chemistry Tool for Mobile Platforms​." ​Journal of Chemical Information and Modeling ​52, no. 4 (2012): ​1072​-1078​. ​https://doi.org/10.1021/ci2004219.
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  • 2012 | Journal Article
    ​ ​Pratas, Frederico, Leonel Sousa, Johannes M. Dieterich, and Ricardo A. Mata. "Computation of Induced Dipoles in Molecular Mechanics Simulations Using Graphics Processors​." ​Journal of Chemical Information and Modeling ​52, no. 5 (2012): ​1159​-1166​. ​https://doi.org/10.1021/ci200564x.
    ​Details  DOI  PMID  PMC  WoS 

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