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
- 563
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The Future of Molecular Studies through the Lens of Large Language ModelsZhang, Jinlu / Fang, Yin / Shao, Xin et al. | 2024
- 567
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phbuilder: A Tool for Efficiently Setting up Constant pH Molecular Dynamics Simulations in GROMACSJansen, Anton / Aho, Noora / Groenhof, Gerrit et al. | 2024
- 575
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AutoMolDesigner for Antibiotic Discovery: An AI-Based Open-Source Software for Automated Design of Small-Molecule AntibioticsShen, Tao / Guo, Jiale / Han, Zunsheng et al. | 2024
- 584
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PlayMolecule Viewer: A Toolkit for the Visualization of Molecules and Other DataTorrens-Fontanals, Mariona / Tourlas, Panagiotis / Doerr, Stefan et al. | 2024
- 590
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Using Generative Modeling to Endow with Potency Initially Inert Compounds with Good Bioavailability and Low ToxicityHorne, Robert I. / Wilson-Godber, Jared / González Díaz, Alicia et al. | 2024
- 597
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Mixtures Recomposition by Neural Nets: A Multidisciplinary OverviewNicolle, Andre / Deng, Sili / Ihme, Matthias et al. | 2024
- 621
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Investigating Polypharmacology through Targeting Known Human Neutrophil Elastase Inhibitors to Proteinase 3Gartan, Parveen / Khorsand, Fahimeh / Mizar, Pushpak et al. | 2024
- 627
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Pretraining Strategies for Structure Agnostic Material Property PredictionHuang, Hongshuo / Magar, Rishikesh / Barati Farimani, Amir et al. | 2024
- 638
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Creation of Polymer Datasets with Targeted Backbones for Screening of High-Performance Membranes for Gas SeparationTiwari, Surya Prakash / Shi, Wei / Budhathoki, Samir et al. | 2024
- 653
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ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein-Specific Molecular GenerationKyro, Gregory W. / Morgunov, Anton / Brent, Rafael I. et al. | 2024
- 666
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GRELinker: A Graph-Based Generative Model for Molecular Linker Design with Reinforcement and Curriculum LearningZhang, Hao / Huang, Jinchao / Xie, Junjie et al. | 2024
- 677
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Deep Learning-Based Chemical Similarity for Accelerated Organic Light-Emitting Diode Materials DiscoveryKim, Hyeonsu / Lee, Kyunghoon / Kim, Jun Hyeong et al. | 2024
- 697
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Real-World Molecular Out-Of-Distribution: Specification and InvestigationTossou, Prudencio / Wognum, Cas / Craig, Michael et al. | 2024
- 712
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Leveraging DFT and Molecular Fragmentation for Chemically Accurate pK a Prediction Using Machine LearningSanchez, Alec J. / Maier, Sarah / Raghavachari, Krishnan et al. | 2024
- 724
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D3Rings: A Fast and Accurate Method for Ring System Identification and Deep Generation of Drug-Like Cyclic CompoundsMa, Minfei / Zhang, Xinben / Zhou, Liping et al. | 2024
- 737
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Local Scaffold Diversity-Contributed Generator for Discovering Potential NLRP3 InhibitorsBo, Weichen / Duan, Yangqin / Zou, Yurong et al. | 2024
- 749
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Molecular Gas-Phase Conformational EnsemblesDas, Susanta / Merz, Kenneth M. et al. | 2024
- 761
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Structure-Based Identification of Organoruthenium Compounds as Nanomolar Antagonists of Cannabinoid ReceptorsWang, Qing / Fu, Xuegang / Yan, Yuting et al. | 2024
- 775
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Machine Learning Models for Predicting Zirconocene Properties and BarriersKirkland, Justin K. / Kumawat, Jugal / Shaban Tameh, Maliheh et al. | 2024
- 785
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Interaction of Asn297-Linked Glycan Ligands with the Fc Fragment of the Immunoglobulin Class G1: A Molecular Dynamics Simulation StudyTong, Mingqiong / Liu, Peng / Li, Chaoqun et al. | 2024
- 799
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ChatGPT in the Material Design: Selected Case Studies to Assess the Potential of ChatGPTDeb, Jyotirmoy / Saikia, Lakshi / Dihingia, Kripa Dristi et al. | 2024
- 812
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Development of a Fluctuating Charge Model for Zinc-Containing MetalloproteinsLandry, Luke / Li, Pengfei et al. | 2024
- 825
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Hybrid DFT Geometries and Properties for 17k Lanthanoid ComplexesThe LnQM Data SetHölzer, Christian / Gordiy, Igor / Grimme, Stefan et al. | 2024
- 837
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Improved Protein Dynamics and Hydration in the Martini3 Coarse-Grain ModelKharche, Shalmali / Yadav, Manjul / Hande, Vrushali et al. | 2024
- 851
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Large-Scale Molecular Dynamics Simulation Based on Heterogeneous Many-Core ArchitectureZhou, Xu / Wei, Zhiqiang / Lu, Hao et al. | 2024
- 862
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Allosteric Activation of RhoA Complexed with p115-RhoGEF Deciphered by Conformational DynamicsHaspel, Nurit / Jang, Hyunbum / Nussinov, Ruth et al. | 2024
- 874
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Inhibitory Activity of Flavonoid Scaffolds on SARS-CoV‑2 3CLpro: Insights from the Computational and Experimental InvestigationsKhamto, Nopawit / Utama, Kraikrit / Boontawee, Panida et al. | 2024
- 892
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Unexpected Single-Ligand Occupancy and Negative Cooperativity in the SARS-CoV‑2 Main ProteaseAlbani, Simone / Costanzi, Elisa / Hoang, Gia Linh et al. | 2024
- 918
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Structure Comparison of Beta Amyloid Peptide Aβ 1–42 Isoforms. Molecular Dynamics ModelingTolstova, Anna P. / Makarov, Alexander A. / Adzhubei, Alexei A. et al. | 2024
- 933
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Impact of the Unstirred Water Layer on the Permeation of Small-Molecule DrugsKang, Christopher / Shoji, Alyson / Chipot, Christophe et al. | 2024
- 944
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Is Metal Stabilization of the Leaving Group Required or Can Lysine Facilitate Phosphodiester Bond Cleavage in Nucleic Acids? A Computational Study of EndoVKaur, Rajwinder / Wetmore, Stacey D. et al. | 2024
- 960
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Conservation of Hot Spots and Ligand Binding Sites in Protein Models by AlphaFold2Bekar-Cesaretli, Ayse A. / Khan, Omeir / Nguyen, Thu et al. | 2024
- 974
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Cation–π Interactions Greatly Influence Ion Transportability of the Light-Driven Sodium Pump KR2: A Molecular Dynamics StudyMei, Yunhao / Shen, Yong et al. | 2024
- 983
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A Molecular Dynamics Simulation Study of the Effects of βGln114 Mutation on the Dynamic Behavior of the Catalytic Site of the Tryptophan SynthaseRoy, Anupom / Karttunen, Mikko et al. | 2024
- 1004
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DockOpt: A Tool for Automatic Optimization of Docking ModelsKnight, Ian S. / Mailhot, Olivier / Tang, Khanh G. et al. | 2024
- 1017
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Mechanism of Ligand Binding to Theophylline RNA AptamerAkhter, Sana / Tang, Zhichao / Wang, Jinan et al. | 2024
- 1030
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Structural, Biochemical, and Computational Characterization of Sulfamides as Bimetallic Peptidase InhibitorsNovakova, Zora / Tehrani, Zahra Aliakbar / Jurok, Radek et al. | 2024
- 1043
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TM-search: An Efficient and Effective Tool for Protein Structure Database SearchLiu, Zi / Zhang, Chengxin / Zhang, Qidi et al. | 2024
- 1050
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MucLiPred: Multi-Level Contrastive Learning for Predicting Nucleic Acid Binding Residues of ProteinsZhang, Jiashuo / Wang, Ruheng / Wei, Leyi et al. | 2024
- 1066
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Metabolic-Related Gene Prognostic Index for Predicting Prognosis, Immunotherapy Response, and Candidate Drugs in Ovarian CancerGuo, Shuang / Liu, Yuwei / Sun, Yue et al. | 2024
- 1081
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Classifying Protein–Protein Binding Affinity with Free-Energy Calculations and Machine Learning ApproachesGoulard Coderc de Lacam, Emma / Roux, Benoît / Chipot, Christophe et al. | 2024
- 1105
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Correction to “Combining QM/MM Calculations with Classical Mining Minima to Predict Protein–Ligand Binding Free Energy”Molani, Farzad / Webb, Simon / Cho, Art E. et al. | 2024
- 1106
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Addition to “Scaffold Hopping and Optimization of Small Molecule Soluble Adenyl Cyclase Inhibitors Led by Free Energy Perturbation”Sun, Shan / Fushimi, Makoto / Rossetti, Thomas et al. | 2024