Journal of Chemical Information and Modeling

Journal Card

Publisher
American Chemical Society
 
Homepage
 
ZDB-ID
 

1-14 of 14
 
Check/Uncheck all
  • 2025 | Journal Article
    ​ ​Discovery of a Noncompetitive Open-Flap Selective Inhibitor of Plasmepsin II with Antiplasmodial Activity​
    Valiente, P. A.; Guerra, Y.; Wolf, M. G.; Pascual, I.; Rudiño-Piñera, E.; Florent, I. & Pons, T. et al.​ (2025) 
    Journal of Chemical Information and Modeling, 65(4) pp. 2038​-2051​.​ DOI: https://doi.org/10.1021/acs.jcim.4c02059 
    ​Details  DOI 
  • 2024 | Journal Article
    ​ ​Current State of Open Source Force Fields in Protein–Ligand Binding Affinity Predictions​
    Hahn, D. F.; Gapsys, V.; de Groot, B. L.; Mobley, D. L. & Tresadern, G.​ (2024) 
    Journal of Chemical Information and Modeling, art. acs.jcim.4c00417​.​ DOI: https://doi.org/10.1021/acs.jcim.4c00417 
    ​Details  DOI 
  • 2024 | Journal Article
    ​ ​Impact of Phosphorylation on the Physiological Form of Human alpha-Synuclein in Aqueous Solution​
    de Bruyn, E.; Dorn, A. E.; Rossetti, G.; Fernandez, C.; Outeiro, T. F. ; Schulz, J. B.   & Carloni, P.​ (2024) 
    Journal of Chemical Information and Modeling, art. acs.jcim.4c01172​.​ DOI: https://doi.org/10.1021/acs.jcim.4c01172 
    ​Details  DOI 
  • 2023 | Journal Article | 
    ​ ​The Catalytic Mechanism of Acetoacetate Decarboxylase: A Detailed Study of Schiff Base Formation, Protonation States, and Their Impact on Catalysis​
    Uranga, J.   & Mata, R. A.​ (2023) 
    Journal of Chemical Information and Modeling, 63(10) pp. 3118​-3127​.​ DOI: https://doi.org/10.1021/acs.jcim.3c00241 
    ​Details  DOI 
  • 2023 | Journal Article
    ​ ​Conformational Dynamics of the Most Efficient Carboxylase Contributes to Efficient CO 2 Fixation​
    Gomez, A.; Erb, T. J.; Grubmüller, H. & Vöhringer-Martinez, E.​ (2023) 
    Journal of Chemical Information and Modeling, 63(24) pp. 7807​-7815​.​ DOI: https://doi.org/10.1021/acs.jcim.3c01447 
    ​Details  DOI 
  • 2022 | Journal Article
    ​ ​Pre-Exascale Computing of Protein–Ligand Binding Free Energies with Open Source Software for Drug Design​
    Gapsys, V.; Hahn, D. F.; Tresadern, G.; Mobley, D. L.; Rampp, M. & de Groot, B. L. ​ (2022) 
    Journal of Chemical Information and Modeling, 62(5) pp. 1172​-1177​.​ DOI: https://doi.org/10.1021/acs.jcim.1c01445 
    ​Details  DOI 
  • 2022 | Journal Article
    ​ ​GROMACS in the Cloud: A Global Supercomputer to Speed Up Alchemical Drug Design​
    Kutzner, C.; Kniep, C.; Cherian, A.; Nordstrom, L.; Grubmüller, H. ; de Groot, B. L.   & Gapsys, V.​ (2022) 
    Journal of Chemical Information and Modeling, art. acs.jcim.2c00044​.​ DOI: https://doi.org/10.1021/acs.jcim.2c00044 
    ​Details  DOI 
  • 2021 | Journal Article | 
    ​ ​Theoretical Studies of the Acid–Base Equilibria in a Model Active Site of the Human 20S Proteasome​
    Uranga, J. ; Hasecke, L.; Proppe, J.; Fingerhut, J. & Mata, R. A.​ (2021) 
    Journal of Chemical Information and Modeling, 61(4) pp. 1942​-1953​.​ DOI: https://doi.org/10.1021/acs.jcim.0c01459 
    ​Details  DOI 
  • 2019 | Journal Article | Research Paper
    ​ ​Sharing Data from Molecular Simulations​
    Abraham, M.; Apostolov, R.; Barnoud, J.; Bauer, P.; Blau, C. ; Bonvin, A. M. J. J. & Chavent, M. et al.​ (2019) 
    Journal of Chemical Information and Modeling, 59(10) pp. 4093-4099​-4099​.​ DOI: https://doi.org/10.1021/acs.jcim.9b00665 
    ​Details  DOI  PMID  PMC 
  • 2018 | Journal Article
    ​ ​Molecular Dynamics Simulations Reveal Structural Differences among Allelic Variants of Membrane-Anchored Cytochrome P450 2D6​
    Fischer, A. ; Don, C. G. & Smieško, M.​ (2018) 
    Journal of Chemical Information and Modeling, 58(9) pp. 1962​-1975​.​ DOI: https://doi.org/10.1021/acs.jcim.8b00080 
    ​Details  DOI  PMID  PMC 
  • 2017 | Journal Article
    ​ ​pmx Webserver: A User Friendly Interface for Alchemistry​
    Gapsys, V.   & de Groot, B. L. ​ (2017) 
    Journal of Chemical Information and Modeling, 57(2) pp. 109​-114​.​ DOI: https://doi.org/10.1021/acs.jcim.6b00498 
    ​Details  DOI 
  • 2015 | Journal Article | Research Paper
    ​ ​On-the-Fly Integration of Data from a Spin-Diffusion-Based NMR Experiment into Protein-Ligand Docking​
    Onila, I.; ten Brink, T.; Fredriksson, K.; Codutti, L.; Mazur, A. ; Griesinger, C.   & Carlomagno, T.  et al.​ (2015) 
    Journal of Chemical Information and Modeling, 55(9) pp. 1962​-1972​.​ DOI: https://doi.org/10.1021/acs.jcim.5b00235 
    ​Details  DOI  PMID  PMC  WoS 
  • 2012 | Journal Article
    ​ ​Atomdroid: A Computational Chemistry Tool for Mobile Platforms​
    Feldt, J.; Mata, R. A.   & Dieterich, J. M.​ (2012) 
    Journal of Chemical Information and Modeling, 52(4) pp. 1072​-1078​.​ DOI: https://doi.org/10.1021/ci2004219 
    ​Details  DOI  PMID  PMC  WoS 
  • 2012 | Journal Article
    ​ ​Computation of Induced Dipoles in Molecular Mechanics Simulations Using Graphics Processors​
    Pratas, F.; Sousa, L.; Dieterich, J. M. & Mata, R. A. ​ (2012) 
    Journal of Chemical Information and Modeling, 52(5) pp. 1159​-1166​.​ DOI: https://doi.org/10.1021/ci200564x 
    ​Details  DOI  PMID  PMC  WoS 

Type

Subtype

Date issued

Publication Affiliation

Fulltext

Options

Citation Style

GRO View APA Chicago MLA Vancouver

Sort

Issue Date
ASC DESC
Title
ASC DESC

Embed

JavaScript
Link

Export

Activate Export Mode
Deactivate Export Mode

Select some or all items (max. 800 for CSV/Excel) from the publications list, then choose an export format below.