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