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Probing the Binding Interactions between Chemically Modified siRNAs and Human Argonaute 2 Using Microsecond Molecular Dynamics Simulations

JOURNAL ARTICLE published 24 April 2017 in Journal of Chemical Information and Modeling

Research funded by Department of Biotechnology , Ministry of Science and Technology (BT/PR10693/AGR/36/586/ 2008)

Authors: S. Harikrishna | P. I. Pradeepkumar

https://doi.org/10.1021/acs.jcim.6b00773 Actions

Systematic Investigation of the Data Set Dependency of Protein Stability Predictors

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

Research funded by Det Frie Forskningsr?d (8022-00041B)

Authors: Octav Caldararu | Rukmankesh Mehra | Tom L. Blundell | Kasper P. Kepp

https://doi.org/10.1021/acs.jcim.0c00591 Actions

Prediction of CRISPR sgRNA Activity Using a Deep Convolutional Neural Network

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

Research funded by National Natural Science Foundation of China (21803045)

Authors: Li Xue | Bin Tang | Wei Chen | Jiesi Luo

https://doi.org/10.1021/acs.jcim.8b00368 Actions

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JOURNAL ARTICLE published 1 May 1991 in Journal of Chemical Information and Modeling

https://doi.org/10.1021/ci00002a900 Actions

Identifying Metal Binding Sites in Proteins Using Homologous Structures, the MADE Approach

JOURNAL ARTICLE published 28 August 2023 in Journal of Chemical Information and Modeling

Research funded by Javna Agencija za Raziskovalno Dejavnost RS (J1-1715,J1-2471,J1-4398,J1-4414,J3-4497,J3-4498,J7-4638,L2- 3175,L2-4430,P1-0403,P2-0046,P2-0438)

Authors: Vid Ravnik | Marko Jukič | Urban Bren

https://doi.org/10.1021/acs.jcim.3c00558 Actions

Control of Synthetic Feasibility of Compounds Generated with CReM

JOURNAL ARTICLE published 28 December 2020 in Journal of Chemical Information and Modeling

Research funded by Ministerstvo ?kolstv?, Ml?de?e a Telov?chovy (MSMT-5727/2018-2)

Authors: Pavel Polishchuk

https://doi.org/10.1021/acs.jcim.0c00792 Actions

Issue Publication Information

JOURNAL ARTICLE published 12 June 2023 in Journal of Chemical Information and Modeling

https://doi.org/10.1021/civ063i011_1691371 Actions

Role of Stacking Interactions in the Stability of Primitive Genetics: A Quantum Chemical View

JOURNAL ARTICLE published 27 September 2021 in Journal of Chemical Information and Modeling

Research funded by University Grants Commission (F.4-5(176-FRP/2015(BSR))) | Department of Science and Technology, Ministry of Science and Technology (IFA14-CH162,SR/WOS-A/CS-99/2018) | Natural Sciences and Engineering Research Council of Canada (2016-04568)

Authors: Sarabjeet Kaur | Payal Grover | Stacey D. Wetmore | Purshotam Sharma

https://doi.org/10.1021/acs.jcim.1c00276 Actions

Fundamental Redesign of the TIGER2hs Kernel to Address Severe Parameter Sensitivity

JOURNAL ARTICLE published 12 September 2022 in Journal of Chemical Information and Modeling

Research funded by North-German Supercomputing Alliance (mvb00010)

Authors: Lukas Schulig | Norman Geist | Mihaela Delcea | Andreas Link | Martin Kulke

https://doi.org/10.1021/acs.jcim.2c00476 Actions

Discovery of Novel Histamine H4 and Serotonin Transporter Ligands Using the Topological Feature Tree Descriptor

JOURNAL ARTICLE published 23 January 2012 in Journal of Chemical Information and Modeling

Authors: Róbert Kiss | Márk Sándor | Anikó Gere | Éva Schmidt | György T. Balogh | Béla Kiss | László Molnár | Christian Lemmen | György M. Keserű

https://doi.org/10.1021/ci2004972 Actions

Discovery of New Liver X Receptor Agonists by Pharmacophore Modeling and Shape-Based Virtual Screening

JOURNAL ARTICLE published 24 February 2014 in Journal of Chemical Information and Modeling

Authors: Veronika Temml | Constance V. Voss | Verena M. Dirsch | Daniela Schuster

https://doi.org/10.1021/ci400682b Actions

Computational Prediction of a New ADMET Endpoint for Small Molecules: Anticommensal Effect on Human Gut Microbiota

JOURNAL ARTICLE published 25 March 2019 in Journal of Chemical Information and Modeling

Research funded by National Natural Science Foundation of China (21502144) | Natural Science Foundation of Zhejiang Province (LY17B030007)

Authors: Suqing Zheng | Wenping Chang | Wenxin Liu | Guang Liang | Yong Xu | Fu Lin

https://doi.org/10.1021/acs.jcim.8b00600 Actions

Graphical Representation and Numerical Characterization of H5N1 Avian Flu Neuraminidase Gene Sequence

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

Authors: Ashesh Nandy | Subhash C. Basak | Brian D. Gute

https://doi.org/10.1021/ci600558w Actions

Effects of Ligand Environment in Zr(IV) Assisted Peptide Hydrolysis

JOURNAL ARTICLE published 22 May 2017 in Journal of Chemical Information and Modeling

Research funded by Division of Chemistry (CHE-1152846)

Authors: Tingting Zhang | Gaurav Sharma | Thomas J. Paul | Zachary Hoffmann | Rajeev Prabhakar

https://doi.org/10.1021/acs.jcim.6b00781 Actions

Revealing the Formation Dynamics of Janus Polymer Particles: Insights from Experiments and Molecular Dynamics

JOURNAL ARTICLE published 11 December 2023 in Journal of Chemical Information and Modeling

Research funded by Schweizerischer Nationalfonds zur F?rderung der Wissenschaftlichen Forschung (200021_17891)

Authors: Miroslava Nedyalkova | Giovanni Russo | Philip Loche | Marco Lattuada

https://doi.org/10.1021/acs.jcim.3c01547 Actions

Exhaustively Exploring the Prevalent Interaction Pathways of Ligands Targeting the Ligand-Binding Pocket of Farnesoid X Receptor via Combined Enhanced Sampling

JOURNAL ARTICLE published 11 December 2023 in Journal of Chemical Information and Modeling

Research funded by Ministry of Science and Technology of the People's Republic of China (2021YFA1301300) | State Key Laboratory of Natural Medicines (SKLNMZZ202202) | China Pharmaceutical University (131810011,1132010013) | National Natural Science Foundation of China (22303082,81603031,82321005,81930109) | Overseas Expertise Introduction Project for Discipline Innovation (G20582017001)

Authors: Sutong Xiang | Zhe Wang | Rongfan Tang | Lingling Wang | Qinghua Wang | Yang Yu | Qirui Deng | Tingjun Hou | Haiping Hao | Huiyong Sun

https://doi.org/10.1021/acs.jcim.3c01451 Actions

PoSSuM v.3: A Major Expansion of the PoSSuM Database for Finding Similar Binding Sites of Proteins

JOURNAL ARTICLE published 11 December 2023 in Journal of Chemical Information and Modeling

Research funded by Japan Agency for Medical Research and Development (JP23ama121028)

Authors: Yuko Tsuchiya | Tomoki Yonezawa | Yu Yamamori | Hiroko Inoura | Masanori Osawa | Kazuyoshi Ikeda | Kentaro Tomii

https://doi.org/10.1021/acs.jcim.3c01405 Actions

Issue Editorial Masthead

JOURNAL ARTICLE published 11 December 2023 in Journal of Chemical Information and Modeling

https://doi.org/10.1021/civ063i023_1749242 Actions

Alignment-Based Prediction of Sites of Metabolism

JOURNAL ARTICLE published 26 June 2017 in Journal of Chemical Information and Modeling

Authors: Christina de Bruyn Kops | Nils-Ole Friedrich | Johannes Kirchmair

https://doi.org/10.1021/acs.jcim.7b00165 Actions

Early Career Perspectives from Large Pharma, Software, and Start-up Companies

JOURNAL ARTICLE published 13 June 2022 in Journal of Chemical Information and Modeling

Authors: Fiorella Ruggiu | Caitlin Bannan | Andrea Bootsma

https://doi.org/10.1021/acs.jcim.1c01416 Actions
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