Journal of Chemical Information and Modeling Journal of Chemical Information and Modeling RSS feedThis 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] GB1 Dimerization in Crowders: A Multiple Resolution Approach
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.3c00012 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - March 1, 2023 Category: Chemistry Authors: Sweta Pradhan, Rajendra Rath, and Mithun Biswas Source Type: research

[ASAP] AtomVision: A Machine Vision Library for Atomistic Images
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.2c01533 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - March 1, 2023 Category: Chemistry Authors: Kamal Choudhary, Ramya Gurunathan, Brian DeCost, and Adam Biacchi Source Type: research

[ASAP] In Silico Evaluation of the Thr58-Associated Conserved Water with KRAS Switch-II Pocket Binders
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.2c01479 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - February 28, 2023 Category: Chemistry Authors: Renne Leini and Tatu Pantsar Source Type: research

[ASAP] Beware of Simple Methods for Structure-Based Virtual Screening: The Critical Importance of Broader Comparisons
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.3c00218 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - February 27, 2023 Category: Chemistry Authors: Viet-Khoa Tran-Nguyen and Pedro J. Ballester Source Type: research

[ASAP] Machine Learning Models for Predicting Molecular UV –Vis Spectra with Quantum Mechanical Properties
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.2c01662 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - February 27, 2023 Category: Chemistry Authors: Andrew D. McNaughton, Rajendra P. Joshi, Carter R. Knutson, Anubhav Fnu, Kevin J. Luebke, Jeremiah P. Malerich, Peter B. Madrid, and Neeraj Kumar Source Type: research

[ASAP] TIDAL: Topology-Inferred Drug Addiction Learning
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.3c00046 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - February 24, 2023 Category: Chemistry Authors: Zailiang Zhu, Bozheng Dou, Yukang Cao, Jian Jiang, Yueying Zhu, Dong Chen, Hongsong Feng, Jie Liu, Bengong Zhang, Tianshou Zhou, and Guo-Wei Wei Source Type: research

[ASAP] Exploring and Learning the Universe of Protein Allostery Using Artificial Intelligence Augmented Biophysical and Computational Approaches
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.2c01634 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - February 24, 2023 Category: Chemistry Authors: Steve Agajanian, Mohammed Alshahrani, Fang Bai, Peng Tao, and Gennady M. Verkhivker Source Type: research

[ASAP] On the Role of Molecular Conformation of the 8 ‑Oxoguanine Lesion in Damaged DNA Processing by Polymerases
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.2c01430 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - February 24, 2023 Category: Chemistry Authors: Inacrist Geronimo, Pietro Vidossich, and Marco De Vivo Source Type: research

[ASAP] BEAR: A Novel Virtual Screening Method Based on Large-Scale Bioactivity Data
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.2c01300 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - February 23, 2023 Category: Chemistry Authors: Yeajee Kwon, Sera Park, Jaeok Lee, Jiyeon Kang, Hwa Jeong Lee, and Wankyu Kim Source Type: research

[ASAP] Analysis of Protein Folding Simulation with Moving Root Mean Square Deviation
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.2c01444 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - February 23, 2023 Category: Chemistry Authors: Yutaka Maruyama, Ryo Igarashi, Yoshitaka Ushiku, and Ayori Mitsutake Source Type: research

[ASAP] MiMiCPy: An Efficient Toolkit for MiMiC-Based QM/MM Simulations
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.2c01620 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - February 22, 2023 Category: Chemistry Authors: Bharath Raghavan, Florian K. Schackert, Andrea Levy, Sophia K. Johnson, Emiliano Ippoliti, Davide Mandelli, Jo ́gvan Magnus Haugaard Olsen, Ursula Rothlisberger, and Paolo Carloni Source Type: research

[ASAP] AI-Accelerated Design of Targeted Covalent Inhibitors for SARS-CoV ‑2
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.2c01377 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - February 21, 2023 Category: Chemistry Authors: Rajendra P. Joshi, Katherine J. Schultz, Jesse William Wilson, Agustin Kruel, Rohith Anand Varikoti, Chathuri J. Kombala, Daniel W. Kneller, Stephanie Galanie, Gwyndalyn Phillips, Qiu Zhang, Leighton Coates, Jyothi Parvathareddy, Surekha Surendranathan, Y Source Type: research

[ASAP] Mechanistic Basis for a Connection between the Catalytic Step and Slow Opening Dynamics of Adenylate Kinase
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.2c01629 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - February 21, 2023 Category: Chemistry Authors: Beata Dulko-Smith, Pedro Ojeda-May, Jo ̈rgen Ådén, Magnus Wolf-Watz, and Kwangho Nam Source Type: research

[ASAP] Modeling and Simulation of Bacterial Outer Membranes with Lipopolysaccharides and Capsular Polysaccharides
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.3c00072 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - February 20, 2023 Category: Chemistry Authors: Ya Gao, Go ̈ran Widmalm, and Wonpil Im Source Type: research

[ASAP] MecDDI: Clarified Drug –Drug Interaction Mechanism Facilitating Rational Drug Use and Potential Drug–Drug Interaction Prediction
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.2c01656 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - February 20, 2023 Category: Chemistry Authors: Wei Hu, Wei Zhang, Ying Zhou, Yongchao Luo, Xiuna Sun, Huimin Xu, Shuiyang Shi, Teng Li, Yichao Xu, Qianqian Yang, Yunqing Qiu, Feng Zhu, and Haibin Dai Source Type: research