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31-40 trong số 43 kết quả
Compact Assessment of Molecular Surface Complementarities Enhances Neural Network-Aided Prediction of Key Binding Residues
Tác giả: Greta Grassmann, Lorenzo Di Rienzo, Giancarlo Ruocco, Mattia Miotto, Edoardo Milanetti
Xuất bản: United States: Journal of chemical information and modeling , 2025
Bộ sưu tập: NCBI
ddc: 
 
CMDmpnn: Combining Comparative Molecular Dynamics and ProteinMPNN to Rapidly Expand Enzyme Substrate Spectrum
Tác giả: Chuan-Qi Sun, Zhi-Min Li, Yu Ji, Ulrich Schwaneberg, Zong-Lin Li
Xuất bản: United States: Journal of chemical information and modeling , 2025
Bộ sưu tập: NCBI
ddc: 
 
Vertex-Edge-Weighted Molecular Graphs: A Study on Topological Indices and Their Relevance to Physicochemical Properties of Drugs Used in Cancer Treatment
Tác giả: Sezer Sorgun, Kahraman Birgin
Xuất bản: United States: Journal of chemical information and modeling , 2025
Bộ sưu tập: NCBI
ddc: 
 
Structural Insight into the Inactive/Active States of 5-HT1AR and Molecular Mechanisms of Electric Fields in Modulating 5-HT1AR
Tác giả: Lulu Guan, Bote Qi, Jingwang Tan, Yukang Chen, Yunxiang Sun, Qingwen Zhang, Yu Zou
Xuất bản: United States: Journal of chemical information and modeling , 2025
Bộ sưu tập: NCBI
ddc: 
 
MOLGAECL: Molecular Graph Contrastive Learning via Graph Auto-Encoder Pretraining and Fine-Tuning Based on Drug-Drug Interaction Prediction
Tác giả: Yu Li, Lin-Xuan Hou, Hai-Cheng Yi, Zhu-Hong You, Shi-Hong Chen, Jia Zheng, Yang Yuan, Cheng-Gang Mi
Xuất bản: United States: Journal of chemical information and modeling , 2025
Bộ sưu tập: NCBI
ddc: 
 
Deep-Learning Potential Molecular Dynamics Study on Nanopolycrystalline Al-Er Alloys: Effects of Er Concentration, Grain Boundary Segregation, and Grain Size on Plastic Deformation
Tác giả: Zhen Chang, Li Feng, Hong-Tao Xue, Yan-Hong Yang, Jun-Qiang Ren, Fu-Ling Tang, Xue-Feng Lu, Jun-Chen Li
Xuất bản: United States: Journal of chemical information and modeling , 2025
Bộ sưu tập: NCBI
ddc: 
 
Interaction of Avapritinib with Congo Red in Pancreatic Cancer Cells: Molecular Modeling and Biophysical Studies
Tác giả: Małgorzata Lasota, Daniel Jankowski, Anna Wiśniewska, Łukasz Szeleszczuk, Anna Misterka-Kozaka, Marta Kaczor-Kamińska, Marta Zarzycka, Maksym Patena, Tomasz Brzozowski
Xuất bản: Switzerland: International journal of molecular sciences , 2025
Bộ sưu tập: NCBI
ddc: 
 
A Computational Approach to Predictive Modeling Using Connection-Based Topological Descriptors: Applications in Coumarin Anti-Cancer Drug Properties
Tác giả: Sakander Hayat, Suha Wazzan
Xuất bản: Switzerland: International journal of molecular sciences , 2025
Bộ sưu tập: NCBI
ddc: 
 
Purinergic Receptor Activation Protects Glomerular Microvasculature from Increased Mechanical Stress in Angiotensin II-Induced Hypertension: A Modeling Study
Tác giả: Owen Richfield, Ricardo Cortez, Supaporn Kulthinee, Martha Franco, L Gabriel Navar
Xuất bản: Switzerland: International journal of molecular sciences , 2025
Bộ sưu tập: NCBI
ddc: 
 
Molecular dynamics modeling of different conformations of beta-glucan, molecular docking with dectin-1, and the effects on macrophages
Tác giả: Rui Huo, Wuhanqimuge, Meili Zhang, Minjun Sun, Ying Miao
Xuất bản: Netherlands: International journal of biological macromolecules , 2025
Bộ sưu tập: NCBI
ddc: 
 

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