Journal of Chemical Information and Modeling This is an RSS file. You can use it to subscribe to this data in your favourite RSS reader or to display this data on your own website or blog.

[ASAP] Generative Models Should at Least Be Able to Design Molecules That Dock Well: A New Benchmark
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.2c01355 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - May 24, 2023 Category: Chemistry Authors: Tobiasz Cieplin ́ski, Tomasz Danel, Sabina Podlewska, and Stanisaw Jastrzȩbski Source Type: research

[ASAP] Fast Substructure Search in Combinatorial Library Spaces
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.3c00290 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - May 24, 2023 Category: Chemistry Authors: Thomas Liphardt and Thomas Sander Source Type: research

[ASAP] Synergistic Binding of ATP and Nucleic Acids Necessitates UPF1 ’s ATPase Functional Cycle
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.3c00247 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - May 24, 2023 Category: Chemistry Authors: Bin Sun, Te Liu, Manjie Zhang, and Shuijie Li Source Type: research

[ASAP] Dissecting the Effect of ALS Mutation G335D on the Early Aggregation of the TDP-43 Amyloidogenic Core Peptide: Helix-to- β-Sheet Transition and Conformational Shift
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.3c00513 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - May 23, 2023 Category: Chemistry Authors: Fangying Li, Yujie Chen, Yiming Tang, Xianshi Liu, and Guanghong Wei Source Type: research

[ASAP] Accelerating Reaction Network Explorations with Automated Reaction Template Extraction and Application
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.3c00102 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - May 22, 2023 Category: Chemistry Authors: Jan P. Unsleber Source Type: research

[ASAP] Prospective Validation of Machine Learning Algorithms for Absorption, Distribution, Metabolism, and Excretion Prediction: An Industrial Perspective
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.3c00160 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - May 22, 2023 Category: Chemistry Authors: Cheng Fang, Ye Wang, Richard Grater, Sudarshan Kapadnis, Cheryl Black, Patrick Trapa, and Simone Sciabola Source Type: research

[ASAP] Elucidating Atomistic Insight into the Dynamical Responses of the SARS-CoV ‑2 Main Protease for the Binding of Remdesivir Analogues: Leveraging Molecular Mechanics To Decode the Inhibition Mechanism
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.3c00105 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - May 22, 2023 Category: Chemistry Authors: Pabitra Narayan Samanta, Devashis Majumdar, and Jerzy Leszczynski Source Type: research

[ASAP] Interpretable Machine Learning Models for Phase Prediction in Polymerization-Induced Self-Assembly
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.3c00460 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - May 19, 2023 Category: Chemistry Authors: Yiwen Lu, Dilek Yalcin, Paul J. Pigram, Lewis D. Blackman, and Mario Boley Source Type: research

[ASAP] All-Atom Simulations Reveal the Intricacies of Signal Transduction upon Binding of the HLA ‑E Ligand to the Transmembrane Inhibitory CD94/NKG2A Receptor
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.3c00249 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - May 19, 2023 Category: Chemistry Authors: Martin Ljubic ̌, Eva Prašnikar, Andrej Perdih, and Jure Borišek Source Type: research

[ASAP] Targeting Troponin C with Small Molecules Containing Diphenyl Moieties: Calcium Sensitivity Effects on Striated Muscles and Structure –Activity Relationship
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.3c00196 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - May 19, 2023 Category: Chemistry Authors: Eric R. Hantz, Svetlana B. Tikunova, Natalya Belevych, Jonathan P. Davis, Peter J. Reiser, and Steffen Lindert Source Type: research

[ASAP] tinyIFD: A High-Throughput Binding Pose Refinement Workflow Through Induced-Fit Ligand Docking
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.2c01530 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - May 19, 2023 Category: Chemistry Authors: Darren J. Hsu, Russell B. Davidson, Ada Sedova, and Jens Glaser Source Type: research

[ASAP] Integrative Approach to Dissect the Drug Resistance Mechanism of the H172Y Mutation of SARS-CoV ‑2 Main Protease
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.3c00344 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - May 18, 2023 Category: Chemistry Authors: Joseph Clayton, Vini ́cius Martins de Oliveira, Mohamed Fouad Ibrahim, Xinyuanyuan Sun, Paween Mahinthichaichan, Mingzhe Shen, Rolf Hilgenfeld, and Jana Shen Source Type: research

[ASAP] Dissecting Reaction Mechanisms and Catalytic Contributions in Flavoprotein Fumarate Reductases
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.3c00292 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - May 17, 2023 Category: Chemistry Authors: Felipe Curtolo and Guilherme M. Arantes Source Type: research

[ASAP] OpenMKM: An Open-Source C++ Multiscale Modeling Simulator for Homogeneous and Heterogeneous Catalytic Reactions
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.3c00088 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - May 17, 2023 Category: Chemistry Authors: Bharat Medasani, Sashank Kasiraju, and Dionisios G. Vlachos Source Type: research

[ASAP] Guidelines for Reporting Molecular Dynamics Simulations in JCIM Publications
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.3c00599 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - May 16, 2023 Category: Chemistry Authors: Thereza A. Soares, Zoe Cournia, Kevin Naidoo, Rommie Amaro, Habibah Wahab, and Kenneth M. Merz, Jr. Source Type: research