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
- 3593
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DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in TrajectoriesGorelov, Sergey / Titov, Anatoly / Tolicheva, Olga et al. | 2024
- 3599
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Intramolecular and Water Mediated Tautomerism of Solvated GlycineZhang, Pengchao / Gardini, Axel Tosello / Xu, Xuefei et al. | 2024
- 3605
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On Analytical Corrections for Restraints in Absolute Binding Free Energy CalculationsBoresch, Stefan et al. | 2024
- 3610
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COSMIC: Molecular Conformation Space Modeling in Internal Coordinates with an Adversarial FrameworkKuznetsov, Maksim / Ryabov, Fedor / Schutski, Roman et al. | 2024
- 3621
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Prevention of Leakage in Machine Learning Prediction for Polymer Composite PropertiesShimakawa, Hajime / Kumada, Akiko / Sato, Masahiro et al. | 2024
- 3630
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Evaluation of AlphaFold2 Structures for Hit Identification across Multiple ScenariosGu, Shukai / Yang, Yuwei / Zhao, Yihao et al. | 2024
- 3640
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Image2InChI: Automated Molecular Optical Image RecognitionLi, Da-zhou / Xu, Xin / Pan, Jia-heng et al. | 2024
- 3650
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Protein Engineering with Lightweight Graph Denoising Neural NetworksZhou, Bingxin / Zheng, Lirong / Wu, Banghao et al. | 2024
- 3662
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Development of Novel Methods for QSAR Modeling by Machine Learning Repeatedly: A Case Study on Drug Distribution to Each TissueHanda, Koichi / Yoshimura, Saki / Kageyama, Michiharu et al. | 2024
- 3670
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Interpreting Neural Network Models for Toxicity Prediction by Extracting Learned Chemical FeaturesWalter, Moritz / Webb, Samuel J. / Gillet, Valerie J. et al. | 2024
- 3689
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MMSyn: A New Multimodal Deep Learning Framework for Enhanced Prediction of Synergistic Drug CombinationsPang, Yu / Chen, Yihao / Lin, Mujie et al. | 2024
- 3706
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Deciphering the Coevolutionary Dynamics of L2 β‑Lactamases via Deep LearningZhu, Yu / Gu, Jing / Zhao, Zhuoran et al. | 2024
- 3718
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FraHMT: A Fragment-Oriented Heterogeneous Graph Molecular Generation Model for Target ProteinsWang, Shuang / Liang, Dingming / Wang, Jianmin et al. | 2024
- 3733
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Machine Learning-Based Prediction of Reduction Potentials for PtIV ComplexesVigna, V. / Cova, T. F. G. G. / Nunes, S. C. C. et al. | 2024
- 3744
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dMXP: A De Novo Small-Molecule 3D Structure Predictor with Graph Attention NetworksAi, Haopeng / Wu, Deyin / Zhou, Huihao et al. | 2024
- 3756
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DEBFold: Computational Identification of RNA Secondary Structures for Sequences across Structural Families Using Deep LearningYang, Tzu-Hsien et al. | 2024
- 3767
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Solvate Suite: A Command-Line Interface for Molecular Simulations and Multiscale Microsolvation ModelingSantana, Otávio L. / Silva, Daniel G. / Santana, Sidney R. et al. | 2024
- 3779
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AutoDock-SS: AutoDock for Multiconformational Ligand-Based Virtual ScreeningNi, Boyang / Wang, Haoying / Khalaf, Huda Kadhim Salem et al. | 2024
- 3790
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ORDerly: Data Sets and Benchmarks for Chemical Reaction DataWigh, Daniel S. / Arrowsmith, Joe / Pomberger, Alexander et al. | 2024
- 3799
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Biomolecular Adsorption on Nanomaterials: Combining Molecular Simulations with Machine LearningSaeedimasine, Marzieh / Rahmani, Roja / Lyubartsev, Alexander P. et al. | 2024
- 3812
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FEP Augmentation as a Means to Solve Data Paucity Problems for Machine Learning in Chemical BiologyBurger, Pieter B. / Hu, Xiaohu / Balabin, Ilya et al. | 2024
- 3826
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Streamlining Computational Fragment-Based Drug Discovery through Evolutionary Optimization Informed by Ligand-Based Virtual PrescreeningChandraghatgi, Rohan / Ji, Hai-Feng / Rosen, Gail L. et al. | 2024
- 3841
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Interfacial Glucose to Regulate Hydrated Lipid Bilayer Properties: Influence of ConcentrationsMaity, Sankar / Pahari, Somdev / Santra, Santanu et al. | 2024
- 3855
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Understanding the Modulatory Role of E2012 on the γ‑Secretase–Substrate InteractionGuzmán-Ocampo, Dulce C. / Aguayo-Ortiz, Rodrigo / Dominguez, Laura et al. | 2024
- 3865
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Unraveling the Catalytic Mechanism of β‑Cyclodextrin in the Vitamin D FormationFerro-Costas, David / Sánchez-Murcia, Pedro A. / Fernández-Ramos, Antonio et al. | 2024
- 3874
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Dynamic Simulations of Interaction of the PEG-DPPE Micelle-Encapsulated Short-Chain Ceramides with the Raft-Included MembraneZhao, Lina / Wang, Yanjiao / Zhang, Yi et al. | 2024
- 3884
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Computational Analysis of Activation of Dimerized Epidermal Growth Factor Receptor Kinase Using the String Method and Markov State ModelInoue, Masao / Ekimoto, Toru / Yamane, Tsutomu et al. | 2024
- 3896
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Mechanical Stability and Unfolding Pathways of Parallel Tetrameric G‑Quadruplexes Probed by Pulling SimulationsZhang, Zhengyue / Mlýnský, Vojtěch / Krepl, Miroslav et al. | 2024
- 3912
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Eliminating Imaginary Vibrational Frequencies in Quantum-Chemical Cluster Models of Enzymatic Active SitesBowling, Paige E. / Dasgupta, Saswata / Herbert, John M. et al. | 2024
- 3923
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Leveraging Bidirectional Nature of Allostery To Inhibit Protein–Protein Interactions (PPIs): A Case Study of PCSK9–LDLR InteractionSinha, Krishnendu / Basu, Ipsita / Shah, Zacharia et al. | 2024
- 3933
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Adjusting Catalytic Activity of β‑Amyrin Synthase GgBAS by Utilizing the Plasticity Residues of an Active SiteZheng, Ying / Chen, Nianhang / Ji, Zhongju et al. | 2024
- 3942
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Early Aggregation Mechanism of SOD128–38 Based on Force Field Parameter of 5‑Cyano-TryptophanRahman, Mueed Ur / Bano, Saira / Hong, Xiaokun et al. | 2024
- 3953
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Kinetic View of Enzyme Catalysis from Enhanced Sampling QM/MM SimulationsRay, Dhiman / Das, Sudip / Raucci, Umberto et al. | 2024