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] Interfacial Dynamics and Growth Modes of β < sub > 2 < /sub > ‑Microglobulin Dimers
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.3c00399 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - May 3, 2023 Category: Chemistry Authors: Nuno F. B. Oliveira, Filipe E. P. Rodrigues, Joa ̃o N. M. Vitorino, Patrícia F. N. Faísca, and Miguel Machuqueiro Source Type: research

[ASAP] Binding Site Detection Remastered: Enabling Fast, Robust, and Reliable Binding Site Detection and Descriptor Calculation with DoGSite3
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.3c00336 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - May 2, 2023 Category: Chemistry Authors: Joel Graef, Christiane Ehrt, and Matthias Rarey Source Type: research

[ASAP] Monovalent Ionic Atmosphere Modulates the Selection of Suboptimal RNA Sequences by Splicing Factors ’ RNA Recognition Motifs
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.3c00110 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - May 2, 2023 Category: Chemistry Authors: Riccardo Rozza, Pavel Janos ̌, and Alessandra Magistrato Source Type: research

[ASAP] Cavity Characterization in Supramolecular Cages
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.3c00328 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - May 2, 2023 Category: Chemistry Authors: Joa ̃o V. S. Guerra, Luiz F. G. Alves, Didier Bourissou, Paulo S. Lopes-de-Oliveira, and György Szalóki Source Type: research

[ASAP] Cholesterol Biases the Conformational Landscape of the Chemokine Receptor CCR3: A MAS SSNMR-Filtered Molecular Dynamics Study
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.2c01546 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - May 1, 2023 Category: Chemistry Authors: Evan J. van Aalst, Corey J. McDonald, and Benjamin J. Wylie Source Type: research

[ASAP] Quantum Mechanical Prediction of Dissociation Constants for Thiazol-2-imine Derivatives
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.2c01468 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - May 1, 2023 Category: Chemistry Authors: Evrim Arslan, Zeynep Pinar Haslak, Ge ́rald Monard, Ilknur Dogan, and Viktorya Aviyente Source Type: research

[ASAP] 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 ModelingDOI: 10.1021/acs.jcim.3c00241 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - May 1, 2023 Category: Chemistry Authors: Jon Uranga and Ricardo A. Mata Source Type: research

[ASAP] High-Order Quantum-Mechanical Analysis of Hydrogen Bonding in Hachimoji and Natural DNA Base Pairs
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.3c00428 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - May 1, 2023 Category: Chemistry Authors: Rameshwar L. Kumawat and C. David Sherrill Source Type: research

[ASAP] Building Machine Learning Small Molecule Melting Points and Solubility Models Using CCDC Melting Points Dataset
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.3c00308 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - May 1, 2023 Category: Chemistry Authors: Xiangwei Zhu, Valery R. Polyakov, Krishna Bajjuri, Huiyong Hu, Andreas Maderna, Clare A. Tovee, and Suzanna C. Ward Source Type: research

[ASAP] Enhancing Molecular Representations Via Graph Transformation Layers
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.3c00059 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - April 27, 2023 Category: Chemistry Authors: Gao-Peng Ren, Ke-Jun Wu, and Yuchen He Source Type: research

[ASAP] Investigation of Anti-Alzheimer ’s Mechanisms of Sarsasapogenin Derivatives by Network-Based Combining Structure-Based Methods
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.3c00018 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - April 27, 2023 Category: Chemistry Authors: Moran Zhou, Jiamin Sun, Zhuohang Yu, Zengrui Wu, Weihua Li, Guixia Liu, Lei Ma, Rui Wang, and Yun Tang Source Type: research

[ASAP] p < italic toggle="yes" > K < /italic > < sub > 50 < /sub > A Rigorous Indicator of Individual Functional Group Acidity/Basicity in Multiprotic Compounds
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.3c00187 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - April 27, 2023 Category: Chemistry Authors: Robert Fraczkiewicz and Marvin Waldman Source Type: research

[ASAP] Best Practices on QM/MM Simulations of Biological Systems
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.2c01522 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - April 26, 2023 Category: Chemistry Authors: Camila M. Clemente, Luciana Capece, and Marcelo A. Marti ́ Source Type: research

[ASAP] Computational Study of the Fe(II) and α‑Ketoglutarate-Dependent Aryloxyalkanoate Dioxygenase (AAD-1) in the Degradation of the Herbicide 2,4-Dichlorophenoxyacetic Acid
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.2c01381 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - April 26, 2023 Category: Chemistry Authors: Xue Zhang, Xinyi Li, Yijing Wang, Xianghui Zhang, and Yongjun Liu Source Type: research

[ASAP] Atomistic Picture of Opening –Closing Dynamics of DNA Holliday Junction Obtained by Molecular Simulations
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.3c00358 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - April 26, 2023 Category: Chemistry Authors: Zhengyue Zhang, Jir ̌í Šponer, Giovanni Bussi, Vojtěch Mlýnský, Petr Šulc, Chad R. Simmons, Nicholas Stephanopoulos, and Miroslav Krepl Source Type: research