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
- 2895
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AI4Green: An Open-Source ELN for Green and Sustainable ChemistryBoobier, Samuel / Davies, Joseph C. / Derbenev, Ivan N. et al. | 2023
- 2902
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Predicting Protein–Ligand Binding and Unbinding Kinetics with Biased MD Simulations and Coarse-Graining of Dynamics: Current State and ChallengesWolf, Steffen et al. | 2023
- 2911
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Machine Learning-Based Modeling of Olfactory Receptors in Their Inactive State: Human OR51E2 as a Case StudyAlfonso-Prieto, Mercedes / Capelli, Riccardo et al. | 2023
- 2918
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Fragment Linker Prediction Using the Deep Encoder-Decoder Network for PROTACs Drug DesignKao, Chien-Ting / Lin, Chieh-Te / Chou, Cheng-Li et al. | 2023
- 2928
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Fingerprint-Enhanced Graph Attention Network (FinGAT) Model for Antibiotic DiscoveryChoo, Hou Yee / Wee, JunJie / Shen, Cong et al. | 2023
- 2936
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Basis for Accurate Protein pK a Prediction with Machine LearningCai, Zhitao / Liu, Tengzi / Lin, Qiaoling et al. | 2023
- 2948
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Building Machine Learning Small Molecule Melting Points and Solubility Models Using CCDC Melting Points DatasetZhu, Xiangwei / Polyakov, Valery R. / Bajjuri, Krishna et al. | 2023
- 2960
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A Small Step Toward Generalizability: Training a Machine Learning Scoring Function for Structure-Based Virtual ScreeningScantlebury, Jack / Vost, Lucy / Carbery, Anna et al. | 2023
- 2975
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Structural Distortion of β‑Cyclodextrin Plays a Key Role in the pH-dependent Host–Guest Chemistry with Doxorubicin, Evident by the Electrochemical and Molecular Dynamics ApproachNayak, Jyotsnamayee / Sood, Ashita / Kulharia, Mahesh et al. | 2023
- 2983
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Deep Generation Model Guided by the Docking Score for Active Molecular DesignYang, Yuwei / Hsieh, Chang-Yu / Kang, Yu et al. | 2023
- 2992
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Quantum Mechanical Prediction of Dissociation Constants for Thiazol-2-imine DerivativesArslan, Evrim / Haslak, Zeynep Pinar / Monard, Gérald et al. | 2023
- 3005
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Identification of Potential TMPRSS2 Inhibitors for COVID-19 Treatment in Chinese Medicine by Computational Approaches and Surface Plasmon Resonance TechnologyYang, Rong / Liu, Linhua / Jiang, Dansheng et al. | 2023
- 3018
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Computational Study of Driving Forces in ATSP, PDIQ, and P53 Peptide Binding: CO···CO Tetrel Bonding Interactions at WorkLang, Lijun / Frontera, Antonio / Perez, Alberto et al. | 2023
- 3030
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Accelerated Molecular Dynamics for Peptide Folding: Benchmarking Different Combinations of Force Fields and Explicit Solvent ModelsCoppa, Crescenzo / Bazzoli, Andrea / Barkhordari, Maral et al. | 2023
- 3043
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Interaction of the Inhibitory Peptides ShK and HmK with the Voltage-Gated Potassium Channel KV1.3: Role of Conformational DynamicsSanches, Karoline / Prypoten, Viktor / Chandy, K. George et al. | 2023
- 3054
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Bound Phospholipids Assist Cholesteryl Ester Transfer in the Cholesteryl Ester Transfer ProteinKeshavamurthy, Amrutha / Revanasiddappa, Prasanna D. / Dixit, Sneha M. et al. | 2023
- 3068
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Cholesterol Biases the Conformational Landscape of the Chemokine Receptor CCR3: A MAS SSNMR-Filtered Molecular Dynamics Studyvan Aalst, Evan J. / McDonald, Corey J. / Wylie, Benjamin J. et al. | 2023
- 3086
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Monovalent Ionic Atmosphere Modulates the Selection of Suboptimal RNA Sequences by Splicing Factors’ RNA Recognition MotifsRozza, Riccardo / Janoš, Pavel / Magistrato, Alessandra et al. | 2023
- 3094
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Nonlocal Effects of Antibiotic-Resistance-Causing Mutations Reveal an Alternative Region for Targeting on FtsW–Penicillin-Binding Protein 3 Complex of Haemophilus influenzaeAlhamwi, Almotasem Belah / Atilgan, Canan / Sensoy, Ozge et al. | 2023
- 3105
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General Metadynamics Protocol To Simulate Activation/Deactivation of Class A GPCRs: Proof of Principle for the Serotonin ReceptorCalderón, Jacqueline C. / Ibrahim, Passainte / Gobbo, Dorothea et al. | 2023
- 3118
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The Catalytic Mechanism of Acetoacetate Decarboxylase: A Detailed Study of Schiff Base Formation, Protonation States, and Their Impact on CatalysisUranga, Jon / Mata, Ricardo A. et al. | 2023
- 3128
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Binding Site Detection Remastered: Enabling Fast, Robust, and Reliable Binding Site Detection and Descriptor Calculation with DoGSite3Graef, Joel / Ehrt, Christiane / Rarey, Matthias et al. | 2023
- 3138
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Selective Deuteration Improves the Affinity of Adenosine A2A Receptor Ligands: A Computational Case Study with Istradefylline and CaffeineHok, Lucija / Vianello, Robert et al. | 2023
- 3150
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High-Order Quantum-Mechanical Analysis of Hydrogen Bonding in Hachimoji and Natural DNA Base PairsKumawat, Rameshwar L. / Sherrill, C. David et al. | 2023
- 3158
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Predicting Protein–Peptide Interactions: Benchmarking Deep Learning Techniques and a Comparison with Focused DockingShanker, Sudhanshu / Sanner, Michel F. et al. | 2023
- 3171
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Enhancing Hit Discovery in Virtual Screening through Absolute Protein–Ligand Binding Free-Energy CalculationsChen, Wei / Cui, Di / Jerome, Steven V. et al. | 2023
- 3186
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MD-Based Assessment of Covalent Inhibitors in Noncovalent Association Complexes: Learning from Cathepsin K as a Test CaseEndres, Erik / Yuan Chen, Natalia / Sotriffer, Christoph et al. | 2023
- 3198
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pK 50A Rigorous Indicator of Individual Functional Group Acidity/Basicity in Multiprotic CompoundsFraczkiewicz, Robert / Waldman, Marvin et al. | 2023
- 3209
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Screening and Biological Evaluation of Soluble Epoxide Hydrolase Inhibitors: Assessing the Role of Hydrophobicity in the Pharmacophore-Guided Search of Novel HitsVázquez, Javier / Ginex, Tiziana / Herrero, Albert et al. | 2023