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
- 1401
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Beware of Simple Methods for Structure-Based Virtual Screening: The Critical Importance of Broader ComparisonsTran-Nguyen, Viet-Khoa / Ballester, Pedro J. et al. | 2023
- 1406
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MiMiCPy: An Efficient Toolkit for MiMiC-Based QM/MM SimulationsRaghavan, Bharath / Schackert, Florian K. / Levy, Andrea et al. | 2023
- 1413
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Exploring and Learning the Universe of Protein Allostery Using Artificial Intelligence Augmented Biophysical and Computational ApproachesAgajanian, Steve / Alshahrani, Mohammed / Bai, Fang et al. | 2023
- 1429
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BEAR: A Novel Virtual Screening Method Based on Large-Scale Bioactivity DataKwon, Yeajee / Park, Sera / Lee, Jaeok et al. | 2023
- 1438
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AI-Accelerated Design of Targeted Covalent Inhibitors for SARS-CoV‑2Joshi, Rajendra P. / Schultz, Katherine J. / Wilson, Jesse William et al. | 2023
- 1454
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Improving Accuracy and Transferability of Machine Learning Chemical Activation Energies by Adding Electronic Structure InformationMarques, Esteban / de Gendt, Stefan / Pourtois, Geoffrey et al. | 2023
- 1462
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Machine Learning Models for Predicting Molecular UV–Vis Spectra with Quantum Mechanical PropertiesMcNaughton, Andrew D. / Joshi, Rajendra P. / Knutson, Carter R. et al. | 2023
- 1472
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TIDAL: Topology-Inferred Drug Addiction LearningZhu, Zailiang / Dou, Bozheng / Cao, Yukang et al. | 2023
- 1490
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In Silico Evaluation of the Thr58-Associated Conserved Water with KRAS Switch-II Pocket BindersLeini, Renne / Pantsar, Tatu et al. | 2023
- 1506
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Experimental and Computational Study of Aryl-thiosemicarbazones Inhibiting Cruzain Reveals Reversible Inhibition and a Stepwise MechanismMartins, Luan Carvalho / de Oliveira, Renata Barbosa / Lameira, Jerônimo et al. | 2023
- 1521
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On the Role of Molecular Conformation of the 8‑Oxoguanine Lesion in Damaged DNA Processing by PolymerasesGeronimo, Inacrist / Vidossich, Pietro / De Vivo, Marco et al. | 2023
- 1529
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Analysis of Protein Folding Simulation with Moving Root Mean Square DeviationMaruyama, Yutaka / Igarashi, Ryo / Ushiku, Yoshitaka et al. | 2023
- 1542
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Microscopic Understanding of the Conformational Stability of the Aggregated Nonamyloid β Components of α‑SynucleinMondal, Souvik / Ghanta, Krishna Prasad / Bandyopadhyay, Sanjoy et al. | 2023
- 1556
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Mechanistic Basis for a Connection between the Catalytic Step and Slow Opening Dynamics of Adenylate KinaseDulko-Smith, Beata / Ojeda-May, Pedro / Ådén, Jörgen et al. | 2023
- 1570
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GB1 Dimerization in Crowders: A Multiple Resolution ApproachPradhan, Sweta / Rath, Rajendra / Biswas, Mithun et al. | 2023
- 1578
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Structural Insights into Pseudomonas aeruginosa Exotoxin A–Elongation Factor 2 Interactions: A Molecular Dynamics StudyGholami, Asma / Minai-Tehrani, Dariush / Mahdizadeh, Sayyed Jalil et al. | 2023
- 1592
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Modeling and Simulation of Bacterial Outer Membranes with Lipopolysaccharides and Capsular PolysaccharidesGao, Ya / Widmalm, Göran / Im, Wonpil et al. | 2023
- 1602
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Phosphorylation Modification Force Field FB18CMAP Improving Conformation Sampling of PhosphoproteinsSong, Ge / Zhong, Bozitao / Zhang, Bo et al. | 2023
- 1615
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Systematic Description of the Content Variation of Natural Products (NPs): To Prompt the Yield of High-Value NPs and the Discovery of New TherapeuticsXu, Hongquan / Zhang, Wei / Zhou, Ying et al. | 2023
- 1626
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MecDDI: Clarified Drug–Drug Interaction Mechanism Facilitating Rational Drug Use and Potential Drug–Drug Interaction PredictionHu, Wei / Zhang, Wei / Zhou, Ying et al. | 2023
- 1637
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Enzyme Substrate Prediction from Three-Dimensional Feature Representations Using Space-Filling CurvesRappoport, Dmitrij / Jinich, Adrian et al. | 2023