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Journal of Chemical Information and Modeling|February 14, 2020
Exploration and Evaluation of Machine Learning-Based Models for Predicting Enzymatic ReactionsNaoki Watanabe, Masahiro Murata, Teppei Ogawa, et al.Journal of Chemical Information and Modeling|January 10, 2020
Ab Initio Investigation of CO2 Adsorption on 13-Atom 4d ClustersKrys E A Batista, Vivianne K Ocampo-Restrepo, Marinalva D Soares, et al.Journal of Chemical Information and Modeling|January 10, 2020
Anion Effect on Gas Absorption in Imidazolium-Based Ionic LiquidsJessé G Neumann, Hubert StassenJournal of Chemical Information and Modeling|January 10, 2020
Revealing the Structural Contributions to Thermal Adaptation of the TATA-Box Binding Protein: Molecular Dynamics and QSPR AnalysesÁngel Santiago, Rodrigo Said Razo-Hernández, Nina PastorJournal of Chemical Information and Modeling|January 11, 2020
Conformational and Reaction Dynamic Coupling in Histidine Kinases: Insights from Hybrid QM/MM SimulationsFederico A Olivieri, Osvaldo Burastero, Salvador I Drusin, et al.Journal of Chemical Information and Modeling|January 15, 2020
Dynamic View of Allosteric Regulation in the Hsp70 Chaperones by J-Domain Cochaperone and Post-Translational Modifications: Computational Analysis of Hsp70 Mechanisms by Exploring Conformational Landscapes and Residue Interaction NetworksLindy Astl, Gennady M VerkhivkerJournal of Chemical Information and Modeling|January 16, 2020
Building Highly Reliable Quantitative Structure-Activity Relationship Classification Models Using the Rivality Index Neighborhood Algorithm with Feature SelectionIrene Luque Ruiz, Miguel Ángel Gómez-NietoJournal of Chemical Information and Modeling|January 17, 2020
Molecular Insight into the Interaction between Camptothecin and Acyclic Cucurbit[4]urils as Efficient Nanocontainers in Comparison with Cucurbit[7]uril: Molecular Docking and Molecular Dynamics SimulationNasim Ahmadian, Faramarz Mehrnejad, Mehriar AmininasabJournal of Chemical Information and Modeling|January 17, 2020
Identification of Highest-Affinity Binding Sites of Yeast Transcription Factor FamiliesZongyu Wang, Wenying He, Jijun Tang, et al.Journal of Chemical Information and Modeling|January 17, 2020
Molecular Determinants for the Activation/Inhibition of Bak Protein by BH3 PeptidesGuillem Vila-Julià, José M Granadino-Roldán, Juan J Perez, et al.Pageof 909