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
- 3227
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Guidelines for Reporting Molecular Dynamics Simulations in JCIM PublicationsSoares, Thereza A. / Cournia, Zoe / Naidoo, Kevin et al. | 2023
- 3230
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AREA-AFFINITY: A Web Server for Machine Learning-Based Prediction of Protein–Protein and Antibody–Protein Antigen Binding AffinitiesYang, Yong Xiao / Huang, Jin Yan / Wang, Pan et al. | 2023
- 3238
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Generative Models Should at Least Be Able to Design Molecules That Dock Well: A New BenchmarkCiepliński, Tobiasz / Danel, Tomasz / Podlewska, Sabina et al. | 2023
- 3248
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Activity Models of Key GPCR Families in the Central Nervous System: A Tool for Many PurposesEl-Atawneh, Shayma / Goldblum, Amiram et al. | 2023
- 3263
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Prospective Validation of Machine Learning Algorithms for Absorption, Distribution, Metabolism, and Excretion Prediction: An Industrial PerspectiveFang, Cheng / Wang, Ye / Grater, Richard et al. | 2023
- 3275
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FunQG: Molecular Representation Learning via Quotient GraphsHajiabolhassan, Hossein / Taheri, Zahra / Hojatnia, Ali et al. | 2023
- 3288
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Interpretable Machine Learning Models for Phase Prediction in Polymerization-Induced Self-AssemblyLu, Yiwen / Yalcin, Dilek / Pigram, Paul J. et al. | 2023
- 3307
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Exploring the Advantages of Quantum Generative Adversarial Networks in Generative ChemistryKao, Po-Yu / Yang, Ya-Chu / Chiang, Wei-Yin et al. | 2023
- 3319
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Molecular Generation with Reduced Labeling through Constraint ArchitectureWang, Jike / Zeng, Yundian / Sun, Huiyong et al. | 2023
- 3328
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Phase Transition and Phase Separation in Realistic Thylakoid Lipid Membrane of Marine Algae in All-Atom SimulationsRathod, Arun K. / Chavda, Dhruvil / Manna, Moutusi et al. | 2023
- 3340
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Predicting Regioselectivity of Cytosolic Sulfotransferase Metabolism for DrugsÖeren, Mario / Kaempf, Sylvia C. / Ponting, David J. et al. | 2023
- 3350
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An Interpretable Multitask Framework BiLAT Enables Accurate Prediction of Cyclin-Dependent Protein Kinase InhibitorsQian, Xu / Dai, Xiaowen / Luo, Lin et al. | 2023
- 3369
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Dissociation Rate Calculation via Constant-Force Steered Molecular Dynamics SimulationIida, Shinji / Kameda, Tomoshi et al. | 2023
- 3377
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OpenMKM: An Open-Source C++ Multiscale Modeling Simulator for Homogeneous and Heterogeneous Catalytic ReactionsMedasani, Bharat / Kasiraju, Sashank / Vlachos, Dionisios G. et al. | 2023
- 3392
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Accelerating Reaction Network Explorations with Automated Reaction Template Extraction and ApplicationUnsleber, Jan P. et al. | 2023
- 3404
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Elucidating Atomistic Insight into the Dynamical Responses of the SARS-CoV‑2 Main Protease for the Binding of Remdesivir Analogues: Leveraging Molecular Mechanics To Decode the Inhibition MechanismSamanta, Pabitra Narayan / Majumdar, Devashis / Leszczynski, Jerzy et al. | 2023
- 3423
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Fragment Merging Using a Graph Database Samples Different Catalogue Space than Similarity SearchWills, Stephanie / Sanchez-Garcia, Ruben / Dudgeon, Tim et al. | 2023
- 3438
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tinyIFD: A High-Throughput Binding Pose Refinement Workflow Through Induced-Fit Ligand DockingHsu, Darren J. / Davidson, Russell B. / Sedova, Ada et al. | 2023
- 3448
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Unbreaking Assemblies in Molecular Simulations with Periodic BoundariesBruininks, Bart M. H. / Wassenaar, Tsjerk A. / Vattulainen, Ilpo et al. | 2023
- 3453
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PROTHON: A Local Order Parameter-Based Method for Efficient Comparison of Protein EnsemblesAina, Adekunle / Hsueh, Shawn C. C. / Plotkin, Steven S. et al. | 2023
- 3462
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Targeting Troponin C with Small Molecules Containing Diphenyl Moieties: Calcium Sensitivity Effects on Striated Muscles and Structure–Activity RelationshipHantz, Eric R. / Tikunova, Svetlana B. / Belevych, Natalya et al. | 2023
- 3474
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Synergistic Binding of ATP and Nucleic Acids Necessitates UPF1’s ATPase Functional CycleSun, Bin / Liu, Te / Zhang, Manjie et al. | 2023
- 3486
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All-Atom Simulations Reveal the Intricacies of Signal Transduction upon Binding of the HLA‑E Ligand to the Transmembrane Inhibitory CD94/NKG2A ReceptorLjubič, Martin / Prašnikar, Eva / Perdih, Andrej et al. | 2023
- 3500
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Identification of a Cryptic Binding Site in CRISPR-Cas9 for Targeted InhibitionZhang, Niu / Zuo, Zhicheng et al. | 2023
- 3510
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Dissecting Reaction Mechanisms and Catalytic Contributions in Flavoprotein Fumarate ReductasesCurtolo, Felipe / Arantes, Guilherme M. et al. | 2023
- 3521
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Integrative Approach to Dissect the Drug Resistance Mechanism of the H172Y Mutation of SARS-CoV‑2 Main ProteaseClayton, Joseph / de Oliveira, Vinícius Martins / Ibrahim, Mohamed Fouad et al. | 2023
- 3534
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Umbrella Sampling Simulations of Cardiac Thin Filament Reveal Thermodynamic Consequences of Troponin I Inhibitory Peptide MutationsCool, Austin M. / Lindert, Steffen et al. | 2023
- 3544
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A Step Forward toward Selective Activation/Inhibition of Bak, a Pro-Apoptotic Member of the Bcl‑2 Protein Family: Discovery of New Prospective Allosteric Sites Using Molecular DynamicsVila-Julià, Guillem / Perez, Juan J. / Rubio-Martinez, Jaime et al. | 2023
- 3557
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MassCCS: A High-Performance Collision Cross-Section Software for Large Macromolecular AssembliesCajahuaringa, Samuel / Caetano, Daniel L. Z. / Zanotto, Leandro N. et al. | 2023
- 3567
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SEVI Inhibits Aβ Amyloid Aggregation by Capping the β‑Sheet Elongation EdgesWang, Ying / Xu, Jia / Huang, Fengjuan et al. | 2023
- 3579
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Dissecting the Effect of ALS Mutation G335D on the Early Aggregation of the TDP-43 Amyloidogenic Core Peptide: Helix-to-β-Sheet Transition and Conformational ShiftLi, Fangying / Chen, Yujie / Tang, Yiming et al. | 2023
- 3591
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Dissecting the Self-assembly Dynamics of Imperfect Repeats in α‑SynucleinHuang, Fengjuan / Wang, Ying / Zhang, Yu et al. | 2023
- 3601
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Targeting SARS-CoV‑2 Main Protease: A Successful Story Guided by an In Silico Drug Repurposing ApproachAmbrosio, Francesca Alessandra / Costa, Giosuè / Romeo, Isabella et al. | 2023
- 3614
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Molecular Dynamics Simulation-Driven Focused Virtual Screening and Experimental Validation of Inhibitors for MTDH-SND1 Protein–Protein InteractionXu, Yadi / Guo, Xiaoyu / Yan, Dengjie et al. | 2023