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
- 7273
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Modeling Reactions from Chemical Theories to Machine LearningNaidoo, Kevin J. / Merz, Kenneth M. / Wei, Guo-Wei et al. | 2023
- 7274
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PDBminer to Find and Annotate Protein Structures for Computational AnalysisDegn, Kristine / Beltrame, Ludovica / Tiberti, Matteo et al. | 2023
- 7282
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Exploring the Fatty Acid Binding Pocket in the SARS-CoV‑2 Spike Protein – Confirmed and Potential LigandsQueirós-Reis, Luís / Mesquita, João R. / Brancale, Andrea et al. | 2023
- 7299
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Mechanisms and Opportunities for Rational In Silico Design of Enzymes to Degrade Per- and Polyfluoroalkyl Substances (PFAS)Marciesky, Melissa / Aga, Diana S. / Bradley, Ian M. et al. | 2023
- 7320
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Unified Model to Predict gRNA Efficiency across Diverse Cell Lines and CRISPR-Cas9 SystemsZhong, Zhicheng / Li, Zeying / Yang, Jie et al. | 2023
- 7330
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QuantumScents: Quantum-Mechanical Properties for 3.5k Olfactory MoleculesBurns, Jackson W. / Rogers, David M. et al. | 2023
- 7338
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Ensemble Geometric Deep Learning of Aqueous SolubilityGhahremanpour, Mohammad M. / Saar, Anastasia / Tirado-Rives, Julian et al. | 2023
- 7350
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Identification of High-Reliability Regions of Machine Learning Predictions Based on Materials ChemistryAskenazi, Evan M. / Lazar, Emanuel A. / Grinberg, Ilya et al. | 2023
- 7363
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A Multimodal Deep Learning Framework for Predicting PPI-Modulator InteractionsSun, Heqi / Wang, Jianmin / Wu, Hongyan et al. | 2023
- 7373
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Loops Mediate Agonist-Induced Activation of the Stimulator of Interferon Genes ProteinLi, Rui / Chen, Lin / He, Xinheng et al. | 2023
- 7382
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VIAMD: a Software for Visual Interactive Analysis of Molecular DynamicsSkånberg, Robin / Hotz, Ingrid / Ynnerman, Anders et al. | 2023
- 7392
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VGAE-MCTS: A New Molecular Generative Model Combining the Variational Graph Auto-Encoder and Monte Carlo Tree SearchIwata, Hiroaki / Nakai, Taichi / Koyama, Takuto et al. | 2023
- 7401
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Systematic Comparison of Experimental Crystallographic Geometries and Gas-Phase Computed Conformers for Torsion PreferencesFolmsbee, Dakota L. / Koes, David R. / Hutchison, Geoffrey R. et al. | 2023
- 7412
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ReaLigands: A Ligand Library Cultivated from Experiment and Intended for Molecular Computational Catalyst DesignChen, Shu-Sen / Meyer, Zack / Jensen, Brendan et al. | 2023
- 7423
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Binding of Per- and Polyfluoroalkyl Substances (PFAS) to the PPARγ/RXRα–DNA ComplexAlmeida, Nuno M. S. / Bali, Semiha Kevser / James, Deepak et al. | 2023
- 7444
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Comparative Assessment of Pose Prediction Accuracy in RNA–Ligand DockingAgarwal, Rupesh / T., Rajitha Rajeshwar / Smith, Jeremy C. et al. | 2023
- 7453
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Revealing the Formation Dynamics of Janus Polymer Particles: Insights from Experiments and Molecular DynamicsNedyalkova, Miroslava / Russo, Giovanni / Loche, Philip et al. | 2023
- 7464
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Assessment of Halogen Off-Center Point-Charge Models Using Explicit Solvent SimulationsFortuna, Andreia / Costa, Paulo J. et al. | 2023
- 7476
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Metal–Organic Framework Membrane Constructor: A Tool for High-Throughput Construction of Metal–Organic Framework Membrane ModelsZhang, Shitong / He, Yanjing / Liu, Shengtang et al. | 2023
- 7487
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Molecular Insights into the MLCK Activation by CaMFang, Xuan / Bogdanov, Vladimir / Davis, Jonathan P. et al. | 2023
- 7499
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Exploring the Substrate-Assisted Dehydration of Chorismate Catalyzed by Dehydratase MqnA from QM/MM Calculations: The Role of Pocket Residues and the Hydrolysis Mechanism of N17D MutantDong, Lihua / Liu, Yongjun et al. | 2023
- 7508
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Assessing the Binding Mode of a Splicing Modulator Stimulating Pre-mRNA Binding to the Plastic U2AF2 Splicing FactorRozza, Riccardo / Janoš, Pavel / Magistrato, Alessandra et al. | 2023
- 7518
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Introducing the Automated Ligand SearcherJacobsen, Luise / Hungerland, Jonathan / Bačić, Vladimir et al. | 2023
- 7529
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Exhaustively Exploring the Prevalent Interaction Pathways of Ligands Targeting the Ligand-Binding Pocket of Farnesoid X Receptor via Combined Enhanced SamplingXiang, Sutong / Wang, Zhe / Tang, Rongfan et al. | 2023
- 7545
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Lipase A from Bacillus subtilis: Substrate Binding, Conformational Dynamics, and Signatures of a LidBehera, Sudarshan / Balasubramanian, Sundaram et al. | 2023
- 7557
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GGNpTCR: A Generative Graph Structure Neural Network for Predicting Immunogenic Peptides for T‑cell Immune ResponseZhao, Minghua / Xu, Steven X. / Yang, Yaning et al. | 2023
- 7568
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Ab Initio Prediction of 3‑D Conformations for Protein Long Loops with High Accuracy and Applications to Antibody CDRH3 ModelingLiang, Shide / Zhang, Chi / Zhu, Mingfu et al. | 2023
- 7578
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PoSSuM v.3: A Major Expansion of the PoSSuM Database for Finding Similar Binding Sites of ProteinsTsuchiya, Yuko / Yonezawa, Tomoki / Yamamori, Yu et al. | 2023
- 7588
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Hot-Spot Residue-Based Virtual Screening of Novel Selective Estrogen-Receptor Degraders for Breast Cancer TreatmentDai, Rupeng / Bao, Xueting / Zhang, Ying et al. | 2023