Metadata Search Funding Data Link References Status API Help
Facet browsing currently unavailable
Page 5 of 7316 results
Sort by: relevance publication year
Showing results for ISSN matching 1549-9596

Molecular Dynamics Simulations of the Adenosine A2a Receptor: Structural Stability, Sampling, and Convergence

JOURNAL ARTICLE published 24 May 2013 in Journal of Chemical Information and Modeling

Authors: Hui Wen Ng | Charles A. Laughton | Stephen W. Doughty

https://doi.org/10.1021/ci300610w Actions

Impact of Ligand Protonation on Virtual Screening against β-Secretase (BACE1)

JOURNAL ARTICLE published 1 November 2007 in Journal of Chemical Information and Modeling

Authors: Tímea Polgár | Csaba Magyar | István Simon | György M. Keserü

https://doi.org/10.1021/ci700223p Actions

CRAACK:  Consensus Program for NMR Amino Acid Type Assignment

JOURNAL ARTICLE published 1 May 2006 in Journal of Chemical Information and Modeling

Authors: Cindy Benod | Marc-André Delsuc | Jean-Luc Pons

https://doi.org/10.1021/ci050092h Actions

Cross-Docking of Inhibitors into CDK2 Structures. 1

JOURNAL ARTICLE published 1 March 2008 in Journal of Chemical Information and Modeling

Authors: José S. Duca | Vincent S. Madison | Johannes H. Voigt

https://doi.org/10.1021/ci7004274 Actions

From Organic Fragments to Photoswitchable Catalysts: The OFF–ON Structural Repository for Transferable Kernel-Based Potentials

JOURNAL ARTICLE published 26 February 2024 in Journal of Chemical Information and Modeling

Research funded by Schweizerischer Nationalfonds zur F?rderung der Wissenschaftlichen Forschung (200020_175496,182892,180544) | H2020 European Research Council (817977)

Authors: Frédéric Célerse | Matthew D. Wodrich | Sergi Vela | Simone Gallarati | Raimon Fabregat | Veronika Juraskova | Clémence Corminboeuf

https://doi.org/10.1021/acs.jcim.3c01953 Actions

Peripheral Linker Mediates Acyl Carrier Protein’s Recognition of Dehydratase and Stabilizes Type-I Mycobacterium tuberculosis Fatty Acid Synthase

JOURNAL ARTICLE published 26 February 2024 in Journal of Chemical Information and Modeling

Research funded by Science and Engineering Research Board (SRG/2020/002186)

Authors: Akhil Kumar | Manisha Sharma | Harshwardhan H. Katkar

https://doi.org/10.1021/acs.jcim.3c01873 Actions

FCMSTrans: Accurate Prediction of Disease-Associated nsSNPs by Utilizing Multiscale Convolution and Deep Feature Combination within a Transformer Framework

JOURNAL ARTICLE published 26 February 2024 in Journal of Chemical Information and Modeling

Research funded by Natural Science Foundation of Jiangsu Province (BK20201304) | Nanjing University of Posts and Telecommunications (NY223062) | National Natural Science Foundation of China (61772273,62372234,62072243)

Authors: Ming Zhang | Chao Gong | Fang Ge | Dong-Jun Yu

https://doi.org/10.1021/acs.jcim.3c02025 Actions

Comparative Binding Effects of Aspirin and Anti-Inflammatory Cu Complex in the Active Site of LOX-1

JOURNAL ARTICLE published 21 December 2012 in Journal of Chemical Information and Modeling

Authors: E. Vrontaki | G. Leonis | M. G. Papadopoulos | M. Simcic | S. Golic Grdadolnik | A. Afantitis | G. Melagraki | S. K. Hadjikakou | T. Mavromoustakos

https://doi.org/10.1021/ci3002759 Actions

Development of a Reverse Phase HPLC Retention Index Model for Nontargeted Metabolomics Using Synthetic Compounds

JOURNAL ARTICLE published 26 March 2018 in Journal of Chemical Information and Modeling

Research funded by National Institute of General Medical Sciences (GM087714)

Authors: L. Mark Hall | Dennis W. Hill | Kelly Bugden | Shannon Cawley | Lowell H. Hall | Ming-Hui Chen | David F. Grant

https://doi.org/10.1021/acs.jcim.7b00496 Actions

The Irony of Manganocene: An Interplay between the Jahn–Teller Effect and Close-Lying Electronic and Spin States

JOURNAL ARTICLE published 28 May 2019 in Journal of Chemical Information and Modeling

Research funded by European Regional Development Fund (UNGI10-4E-801) | Ministerio de Econom?a y Competitividad (CTQ2017-87392-P) | Ministarstvo Prosvete, Nauke i Tehnolo?kog Razvoja (I72035)

Authors: Stepan Stepanović | Matija Zlatar | Marcel Swart | Maja Gruden

https://doi.org/10.1021/acs.jcim.8b00870 Actions

GPU Accelerated Support Vector Machines for Mining High-Throughput Screening Data

JOURNAL ARTICLE published 28 December 2009 in Journal of Chemical Information and Modeling

Authors: Quan Liao | Jibo Wang | Yue Webster | Ian A. Watson

https://doi.org/10.1021/ci900337f Actions

Detecting Drug Promiscuity Using Gaussian Ensemble Screening

JOURNAL ARTICLE published 27 August 2012 in Journal of Chemical Information and Modeling

Authors: Violeta I. Pérez-Nueno | Vishwesh Venkatraman | Lazaros Mavridis | David W. Ritchie

https://doi.org/10.1021/ci3000979 Actions

Geometric Accuracy of Three-Dimensional Molecular Overlays

JOURNAL ARTICLE published 1 September 2006 in Journal of Chemical Information and Modeling

Authors: Qi Chen | Richard E. Higgs | Michal Vieth

https://doi.org/10.1021/ci060134h Actions

Improving the Selectivity of Antimicrobial Peptides from Anuran Skin

JOURNAL ARTICLE published 21 December 2012 in Journal of Chemical Information and Modeling

Authors: Nédia Kamech | Damir Vukičević | Ali Ladram | Christophe Piesse | Julie Vasseur | Viktor Bojović | Juraj Simunić | Davor Juretić

https://doi.org/10.1021/ci300328y Actions

aRMSD: A Comprehensive Tool for Structural Analysis

JOURNAL ARTICLE published 27 March 2017 in Journal of Chemical Information and Modeling

Authors: Arne Wagner | Hans-Jörg Himmel

https://doi.org/10.1021/acs.jcim.6b00516 Actions

Editorial: Annual Report for 1979

JOURNAL ARTICLE published 1 February 1980 in Journal of Chemical Information and Modeling

https://doi.org/10.1021/ci60021a001 Actions

Resolution Measurement from a Single Reconstructed Cryo-EM Density Map with Multiscale Spectral Analysis

JOURNAL ARTICLE published 25 June 2018 in Journal of Chemical Information and Modeling

Research funded by Science and Technology Commission of Shanghai Municipality (17JC1403500,16JC1404300) | National Natural Science Foundation of China (61671288,61725302,61603161,91530321)

Authors: Yu-Jiao Yang | Shuai Wang | Biao Zhang | Hong-Bin Shen

https://doi.org/10.1021/acs.jcim.8b00149 Actions

Will Cryo-Electron Microscopy Shift the Current Paradigm in Protein Structure Prediction?

JOURNAL ARTICLE published 26 May 2020 in Journal of Chemical Information and Modeling

Research funded by Schweizerischer Nationalfonds zur F?rderung der Wissenschaftlichen Forschung (200021_157217)

Authors: Luciano A. Abriata | Matteo Dal Peraro

https://doi.org/10.1021/acs.jcim.0c00177 Actions

Computational Study of Driving Forces in ATSP, PDIQ, and P53 Peptide Binding: C═O···C═O Tetrel Bonding Interactions at Work

JOURNAL ARTICLE published 22 May 2023 in Journal of Chemical Information and Modeling

Research funded by American Cancer Society (AWD 135544) | DGICYT (PID2020-115637GB-I00)

Authors: Lijun Lang | Antonio Frontera | Alberto Perez | Antonio Bauzá

https://doi.org/10.1021/acs.jcim.3c00024 Actions

Issue Editorial Masthead

JOURNAL ARTICLE published 22 May 2023 in Journal of Chemical Information and Modeling

https://doi.org/10.1021/civ063i010_1685528 Actions
Feedback: support@crossref.org