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
- 4477
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PEARS: A Web Tool for Fitting Time-Resolved Photoluminescence Decays of Perovskite MaterialsPéan, Emmanuel V. / Davies, Matthew L. et al. | 2023
- 4483
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The NCIWEB Server: A Novel Implementation of the Noncovalent Interactions Index for Biomolecular SystemsNovoa, Trinidad / Laplaza, Rubén / Peccati, Francesca et al. | 2023
- 4490
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SurfPB: A GPU-Accelerated Electrostatic Calculation and Visualization Tool for BiomoleculesLiao, Jun / Shu, Zirui / Gao, Junyong et al. | 2023
- 4497
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PREFER: A New Predictive Modeling Framework for Molecular DiscoveryLanini, Jessica / Santarossa, Gianluca / Sirockin, Finton et al. | 2023
- 4505
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Open-Source Machine Learning in Computational ChemistryHagg, Alexander / Kirschner, Karl N. et al. | 2023
- 4533
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Predictions from First-Principles of Membrane Permeability to Small Molecules: How Useful Are They in Practice?Chipot, Christophe et al. | 2023
- 4545
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Gradient Boosted Machine Learning Model to Predict H2, CH4, and CO2 Uptake in Metal–Organic Frameworks Using Experimental DataBailey, Tom / Jackson, Adam / Berbece, Razvan-Antonio et al. | 2023
- 4552
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Improving Compound–Protein Interaction Prediction by Self-Training with Augmenting Negative SamplesKoyama, Takuto / Matsumoto, Shigeyuki / Iwata, Hiroaki et al. | 2023
- 4560
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Transfer Learning of Full Molecular Weight Distributions via High-Throughput Computer-Controlled PolymerizationTan, Jin Da / Ramalingam, Balamurugan / Wong, Swee Liang et al. | 2023
- 4574
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Predicting Critical Properties and Acentric Factors of Fluids Using Multitask Machine LearningBiswas, Sayandeep / Chung, Yunsie / Ramirez, Josephine et al. | 2023
- 4589
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Linear-Scaling Kernels for Protein Sequences and Small Molecules Outperform Deep Learning While Providing Uncertainty Quantitation and Improved InterpretabilityParkinson, Jonathan / Wang, Wei et al. | 2023
- 4602
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Machine Learning-Based Prediction of Drug-Induced Hepatotoxicity: An OvA-QSTR ApproachKelleci̇ Çeli̇k, Feyza / Karaduman, Gül et al. | 2023
- 4615
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Infrared Spectral Analysis for Prediction of Functional Groups Based on Feature-Aggregated Deep LearningWang, Tianyi / Tan, Ying / Chen, Yu Zong et al. | 2023
- 4623
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Prediction of Enzyme Catalysis by Computing Reaction Energy Barriers via Steered QM/MM Molecular Dynamics Simulations and Machine LearningPlatero-Rochart, Daniel / Krivobokova, Tatyana / Gastegger, Michael et al. | 2023
- 4633
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Interpretable Molecular Property Predictions Using Marginalized Graph KernelsXiang, Yan / Tang, Yu-Hang / Lin, Guang et al. | 2023
- 4641
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Evaluation of the Topology Space of DNA-Encoded LibrariesWeigel, William K. / Montoya, Alba L. / Franzini, Raphael M. et al. | 2023
- 4654
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Reparameterization of Non-Bonded Parameters for Copper Ions in Plastocyanin: An Adaptive Force Matching StudyGaza, Jokent T. / Nellas, Ricky B. et al. | 2023
- 4664
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VMD as a Platform for Interactive Small Molecule Preparation and Visualization in Quantum and Classical SimulationsSpivak, Mariano / Stone, John E. / Ribeiro, João et al. | 2023
- 4679
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Understanding the Excited-State Relaxation Mechanisms of Xanthophyll Lutein by Multi-configurational Electronic Structure CalculationsYin, Bo-Wen / Wang, Jie-Lei / Xue, Pu-Jie et al. | 2023
- 4691
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Molecular Dynamics Simulations of the Human Ecto-5′-Nucleotidase (h-ecto-5′-NT, CD73): Insights into Protein Flexibility and Binding Site DynamicsViviani, Lucas G. / Kokh, Daria B. / Wade, Rebecca C. et al. | 2023
- 4708
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Characterization of Type I/II g‑C3N4/MoS2 van der Waals Heterostructures: A New Theoretical InsightWang, Xin / Ma, Jing / Fan, Jianhua et al. | 2023
- 4716
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Complexity of Guanine Quadruplex Unfolding Pathways Revealed by Atomistic Pulling SimulationsStadlbauer, Petr / Mlýnský, Vojtěch / Krepl, Miroslav et al. | 2023
- 4732
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Fentanyl and the Fluorinated Fentanyl Derivative NFEPP Elicit Distinct Hydrogen-Bond Dynamics of the Opioid ReceptorLešnik, Samo / Bren, Urban / Domratcheva, Tatiana et al. | 2023
- 4749
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HydraMap v.2: Prediction of Hydration Sites and Desolvation Energy with Refined Statistical PotentialsLi, Yan / Zhang, Zhe / Wang, Renxiao et al. | 2023
- 4762
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Dissecting the Effect of Temperature on Hyperthermophilic Pf2001 Esterase Dimerization by Molecular DynamicsZhang, Xue / Li, Lei / Zheng, Qingchuan et al. | 2023
- 4772
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CHARMM-GUI-Based Induced Fit Docking Workflow to Generate Reliable Protein–Ligand Binding ModesGuterres, Hugo / Im, Wonpil et al. | 2023
- 4780
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Discovery of Novel SIRT1/2 Inhibitors with Effective Cytotoxicity against Human Leukemia CellsCai, Haiyan / Wang, Yingying / Zhang, Jing et al. | 2023
- 4791
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Can Free Energy Perturbation Simulations Coupled with Replica-Exchange Molecular Dynamics Study Ligands with Distributed Binding Sites?Lockhart, Christopher / Luo, Xingyu / Olson, Audrey et al. | 2023
- 4803
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E46K Mutation of α‑Synuclein Preorganizes the Intramolecular Interactions Crucial for AggregationHuang, Defa / Guo, Cong et al. | 2023
- 4814
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Molecular Dynamics and Machine Learning Give Insights on the Flexibility–Activity Relationships in Tyrosine KinomeMajumdar, Sarmistha / Di Palma, Francesco / Spyrakis, Francesca et al. | 2023
- 4827
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Multiscale QM/MM Simulations Identify the Roles of Asp239 and 1‑OH···Nucleophile in Transition State Stabilization in Arabidopsis thaliana Cell-Wall Invertase 1Meelua, Wijitra / Wanjai, Tanchanok / Thinkumrob, Natechanok et al. | 2023
- 4839
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Kinetic Barrier to Enzyme Inhibition Is Manipulated by Dynamical Local Interactions in E. coli DHFRCetin, Ebru / Guclu, Tandac F. / Kantarcioglu, Isik et al. | 2023
- 4850
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DOX_BDW: Incorporating Solvation and Desolvation Effects of Cavity Water into Nonfitting Protein–Ligand Binding Affinity PredictionLiu, Jiaqi / Wan, Jian / Ren, Yanliang et al. | 2023
- 4864
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Mechanism of Ligand Discrimination by the NMT1 RiboswitchKumar, Amit / Vashisth, Harish et al. | 2023
- 4875
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Fighting Antimicrobial Resistance: Insights on How the Staphylococcus aureus NorA Efflux Pump Recognizes 2‑Phenylquinoline Inhibitors by Supervised Molecular Dynamics (SuMD) and Molecular Docking SimulationsPalazzotti, Deborah / Felicetti, Tommaso / Sabatini, Stefano et al. | 2023
- 4888
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Integrated Approach Including Docking, MD Simulations, and Network Analysis Highlights the Action Mechanism of the Cardiac hERG Activator RPR260243Costa, Flavio / Ocello, Riccardo / Guardiani, Carlo et al. | 2023
- 4900
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Understanding Drug Skin Permeation Enhancers Using Molecular Dynamics SimulationsWennberg, Christian / Lundborg, Magnus / Lindahl, Erik et al. | 2023
- 4912
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Quantum Descriptors for Predicting and Understanding the Structure–Activity Relationships of Michael Acceptor WarheadsLiu, Ruibin / Vázquez-Montelongo, Erik A. / Ma, Shuhua et al. | 2023
- 4924
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Interaction of Radiopharmaceuticals with Somatostatin Receptor 2 Revealed by Molecular Dynamics SimulationsGervasoni, Silvia / Öztürk, Işılay / Guccione, Camilla et al. | 2023
- 4934
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Computational Peptide Design Cotargeting Glucagon and Glucagon-like Peptide‑1 ReceptorsVishnoi, Shubham / Bhattacharya, Shayon / Walsh, Erica M. et al. | 2023
- 4948
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DCABM-TCM: A Database of Constituents Absorbed into the Blood and Metabolites of Traditional Chinese MedicineLiu, Xinyue / Liu, Jinying / Fu, Bangze et al. | 2023
- 4960
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iPADD: A Computational Tool for Predicting Potential Antidiabetic Drugs Using Machine Learning AlgorithmsLiu, Xiao-Wei / Shi, Tian-Yu / Gao, Dong et al. | 2023
- 4970
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Identification of Robust Antibiotic Subgroups by Integrating Multi-Species Drug–Drug InteractionsLv, Ji / Liu, Guixia / Ju, Yuan et al. | 2023