Journal of chemical information and modeling
Die Inhaltsverzeichnisse werden automatisch erzeugt und basieren auf den im Index des TIB-Portals verfügbaren Einzelnachweisen der enthaltenen Beiträge. Die Anzeige der Inhaltsverzeichnisse kann daher unvollständig oder lückenhaft sein.
Inhaltsverzeichnis
- 5701
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NNP/MM: Accelerating Molecular Dynamics Simulations with Machine Learning Potentials and Molecular MechanicsGalvelis, Raimondas / Varela-Rial, Alejandro / Doerr, Stefan et al. | 2023
- 5709
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Integrating Reaction Schemes, Reagent Databases, and Virtual Libraries into Fragment-Based Design by Reinforcement LearningSauer, Susanne / Matter, Hans / Hessler, Gerhard et al. | 2023
- 5727
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AggBERT: Best in Class Prediction of Hexapeptide Amyloidogenesis with a Semi-Supervised ProtBERT ModelPerez, Ryann / Li, Xinning / Giannakoulias, Sam et al. | 2023
- 5734
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PubChemQC B3LYP/6-31G*//PM6 Data Set: The Electronic Structures of 86 Million Molecules Using B3LYP/6-31G* CalculationsNakata, Maho / Maeda, Toshiyuki et al. | 2023
- 5755
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Design of New Inorganic Crystals with the Desired Composition Using Deep LearningHan, Seunghee / Lee, Jaewan / Han, Sehui et al. | 2023
- 5764
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Catalyst Design and Feature Engineering to Improve Selectivity and Reactivity in Two Simultaneous Cross-Coupling ReactionsMotojima, Kohei / Sen, Abhijit / Yamada, Yoichi M. A. et al. | 2023
- 5773
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Machine Learning-Boosted Docking Enables the Efficient Structure-Based Virtual Screening of Giga-Scale Enumerated Chemical LibrariesSivula, Toni / Yetukuri, Laxman / Kalliokoski, Tuomo et al. | 2023
- 5784
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Comparison of Taboo Search Methods for Atomic Cluster Global Optimization with a Basin-Hopping AlgorithmSmith, Nicholas B. / Jowett, Tim / Yu, Diana et al. | 2023
- 5794
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Mapping the Space of Photoswitchable Ligands and Photodruggable Proteins with Computational ModelingAxelrod, Simon / Shakhnovich, Eugene / Gómez-Bombarelli, Rafael et al. | 2023
- 5803
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Descriptor-Driven de Novo Design Algorithms for DOCK6 Using RDKitDuarte Ramos Matos, Guilherme / Pak, Steven / Rizzo, Robert C. et al. | 2023
- 5823
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Effect of Spacer Length Modification of the Cationic Side Chain on the Energetics of Antimicrobial Peptide Binding to Membrane-Mimetic BilayersGhosh, Suvankar / Chatterjee, Sunanda / Satpati, Priyadarshi et al. | 2023
- 5834
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Adaptive Ensemble Refinement of Protein Structures in High Resolution Electron Microscopy Density Maps with Radical Augmented Molecular Dynamics Flexible FittingSarkar, Daipayan / Lee, Hyungro / Vant, John W. et al. | 2023
- 5847
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Dynamic Insights into the Self-Activation Pathway and Allosteric Regulation of the Orphan G‑Protein-Coupled Receptor GPR52Wu, Zhixiang / Han, Zhongjie / Tao, Lianci et al. | 2023
- 5863
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Direct Observation of Seeded Conformational Conversion of hIAPP In Silico Reveals the Mechanisms for Morphological Dependence and Asymmetry of Fibril GrowthHuang, Gangtong / Tang, Huayuan / Liu, Yuying et al. | 2023
- 5874
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Structural Modeling of Cytokine-Receptor-JAK2 Signaling Complexes Using AlphaFold MultimerPogozheva, Irina D. / Cherepanov, Stanislav / Park, Sang-Jun et al. | 2023
- 5896
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Deciphering the Allosteric Activation Mechanism of SIRT6 Using Molecular Dynamics SimulationsZhao, Zhiyuan / Du, Jintong / Du, Yu et al. | 2023
- 5903
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Combining SILCS and Artificial Intelligence for High-Throughput Prediction of the Passive Permeability of Drug MoleculesPandey, Poonam / MacKerell, Alexander D. et al. | 2023
- 5916
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CIRCE: Web-Based Platform for the Prediction of Cannabinoid Receptor Ligands Using Explainable Machine LearningGambacorta, Nicola / Ciriaco, Fulvio / Amoroso, Nicola et al. | 2023
- 5927
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The Leu/Val6.51 Side Chain of Cannabinoid Receptors Regulates the Binding Mode of the Alkyl Chain of Δ9‑TetrahydrocannabinolLlinas del Torrent, Claudia / Raïch, Iu / Gonzalez, Angel et al. | 2023
- 5936
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HGCLMDA: Predicting mRNA–Drug Sensitivity Associations via Hypergraph Contrastive LearningHu, Xiaowen / Dong, Yihan / Zhang, Jiaxuan et al. | 2023