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[ASAP] Morphology of a Transmembrane A β < sub > 42 < /sub > Tetramer via REMD Simulations
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.3c00706 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - July 6, 2023 Category: Chemistry Authors: Son Tung Ngo, Trung Hai Nguyen, and Van V. Vu Source Type: research

[ASAP] BMaps: A Web Application for Fragment-Based Drug Design and Compound Binding Evaluation
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.3c00209 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - July 5, 2023 Category: Chemistry Authors: Daniel R. Bryan, John L. Kulp, Jr., Manoj K. Mahapatra, Richard L. Bryan, Usha Viswanathan, Micah N. Carlisle, Surim Kim, William D. Schutte, Kevaughn V. Clarke, Tony T. Doan, and John L. Kulp, III Source Type: research

[ASAP] Data Sharing in Chemistry: Lessons Learned and a Case for Mandating Structured Reaction Data
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.3c00607 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - July 5, 2023 Category: Chemistry Authors: Roci ́o Mercado, Steven M. Kearnes, and Connor W. Coley Source Type: research

[ASAP] Preprocessing of Single Cell RNA Sequencing Data Using Correlated Clustering and Projection
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.3c00674 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - July 4, 2023 Category: Chemistry Authors: Yuta Hozumi, Kiyoto Aramis Tanemura, and Guo-Wei Wei Source Type: research

[ASAP] AlvaBuilder: A Software for De Novo Molecular Design
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.3c00610 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - July 3, 2023 Category: Chemistry Authors: Andrea Mauri and Matteo Bertola Source Type: research

[ASAP] A Highly Sensitive Model Based on Graph Neural Networks for Enzyme Key Catalytic Residue Prediction
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.3c00273 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - July 3, 2023 Category: Chemistry Authors: Xiaowei Shen, Shiding Zhang, Jianyu Long, Changjing Chen, Meng Wang, Ziheng Cui, Biqiang Chen, and Tianwei Tan Source Type: research

[ASAP] Arginine Residues Modulate the Membrane Interactions of pHLIP Peptides
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.3c00360 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - July 3, 2023 Category: Chemistry Authors: Toma ́s F. D. Silva, Hannah Visca, Craig Klumpp, Oleg A. Andreev, Yana K. Reshetnyak, and Miguel Machuqueiro Source Type: research

[ASAP] Pharmaceutical Cocrystal Discovery via 3D-SMINBR: A New Network Recommendation Tool Augmented by 3D Molecular Conformations
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.3c00066 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - July 3, 2023 Category: Chemistry Authors: Lulu Zheng, Bin Zhu, Zengrui Wu, Mei Guo, Jinyao Chen, Minghuang Hong, Guixia Liu, Weihua Li, Guobin Ren, and Yun Tang Source Type: research

[ASAP] charmm2gmx: An Automated Method to Port the CHARMM Additive Force Field to GROMACS
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.3c00860 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - July 3, 2023 Category: Chemistry Authors: Andra ́s F. Wacha and Justin A. Lemkul Source Type: research

[ASAP] Augmenting Polymer Datasets by Iterative Rearrangement
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.3c00144 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - June 30, 2023 Category: Chemistry Authors: Stanley Lo, Martin Seifrid, The ́ophile Gaudin, and Alán Aspuru-Guzik Source Type: research

[ASAP] DSDP: A Blind Docking Strategy Accelerated by GPUs
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.3c00519 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - June 30, 2023 Category: Chemistry Authors: YuPeng Huang, Hong Zhang, Siyuan Jiang, Dajiong Yue, Xiaohan Lin, Jun Zhang, and Yi Qin Gao Source Type: research

[ASAP] Self-Association of ACE ‑2 with Different RBD Amounts: A Dynamic Simulation Perspective on SARS-CoV‑2 Infection
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.3c00041 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - June 29, 2023 Category: Chemistry Authors: Meina Ren, Ziyi Ma, Lina Zhao, Yanjiao Wang, Hailong An, and Fude Sun Source Type: research

[ASAP] Multiscale Topological Indices for the Quantitative Prediction of SARS CoV ‑2 Binding Affinity Change upon Mutations
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.3c00621 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - June 29, 2023 Category: Chemistry Authors: Jialin Bi, JunJie Wee, Xiang Liu, Cunquan Qu, Guanghui Wang, and Kelin Xia Source Type: research

[ASAP] Molecular Dynamics Simulations Elucidate the Molecular Basis of Pre-mRNA Translocation by the Prp2 Spliceosomal Helicase
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.3c00585 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - June 28, 2023 Category: Chemistry Authors: Sefora Naomi Agro ̀, Riccardo Rozza, Santiago Movilla, Jana Aupič, and Alessandra Magistrato Source Type: research

[ASAP] A Conserved Local Structural Motif Controls the Kinetics of PTP1B Catalysis
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.3c00286 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - June 28, 2023 Category: Chemistry Authors: Christine Y. Yeh, Jesus A. Izaguirre, Jack B. Greisman, Lindsay Willmore, Paul Maragakis, and David E. Shaw Source Type: research