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Tìm được 15 kết quả
Molecular modelling of 6-oxo-5-Sulfanyl-1H-Pyridine-3-Carboxylic acid and its adsorption with the silver complex: Structural, optical, charge transference, dynamics and docking to nipah virus
Tác giả: R Sravanthi, S Mahalakshmi, Jayavelu Udaya Prakash, S Sakthivel
Xuất bản: United States: Journal of molecular graphics & modelling , 2025
Bộ sưu tập: NCBI
ddc:  155.412
 
Efficiency of QM/MM optimization and fragment molecular orbital calculations for investigating interactions between zinc metalloprotease and its inhibitors
Tác giả: Haruna Sabishiro, Yoshinobu Nagura, Nagomi Chimura, Masayuki Yuguchi, Chisato Nakatani, Shuta Takenaka, Himena Sugizaki, Noriyuki Kurita
Xuất bản: United States: Journal of molecular graphics & modelling , 2025
Bộ sưu tập: NCBI
ddc:  794.147
 
Computational discovery of novel PI3KC2α inhibitors using structure-based pharmacophore modeling, machine learning and molecular dynamic simulation
Tác giả: Bana Katrib, Mohammed Abadleh, Ahmed Adel, Safa Daoud, Mutasem Taha
Xuất bản: United States: Journal of molecular graphics & modelling , 2025
Bộ sưu tập: NCBI
ddc:  497.922
 
Effect of metal ions in Baijiu on cluster formation of water, ethanol, acetic acid and ethyl acetate molecules: Molecular dynamics and density functional theory studies
Tác giả: Chen Manjiao, Tian Jianping, Yu Jinlong, Jiang Qianxi, Hu Xinjun, Lin Zhoujun
Xuất bản: United States: Journal of molecular graphics & modelling , 2025
Bộ sưu tập: NCBI
ddc:  286.136
 
Computational study of interaction of calixarene with ebola virus structural proteins and its potential therapeutic impl...
Tác giả: Qazi Mohammad Sajid Jamal, Mohammad Azam Ansari, Ali H Alharbi, Mohammad N Alomary, Yahya F Jamous, Tanmoy Dutta, Atanu Maity, Varish Ahmad
Xuất bản: United States: Journal of molecular graphics & modelling , 2025
Bộ sưu tập: NCBI
ddc:  004.028
 
Supercapacitor Materials Database Generated using Web Scrapping and Natural Language Processing
Tác giả: Tikam C Soni, M K Manoj, M L Verma, Manwendra K Tripathi
Xuất bản: United States: Journal of molecular graphics & modelling , 2025
Bộ sưu tập: NCBI
ddc:  578.68
 
Charge transfer and photophysical properties of DSSCs based on different π-conjugated bridges: DFT and TD-DFT study
Tác giả: Yi Yang, Xin Miao, Chuanlong Liu, Yuwen Huang, Linhan Li, Lingpeng Zeng, Jiajun Li, Heyang Sun, Mingjianshuo Gong
Xuất bản: United States: Journal of molecular graphics & modelling , 2025
Bộ sưu tập: NCBI
ddc:  346.0408691
 
COVID-19 detection via isobutyric acid biomarker: A DFT computational study on beryllium-doped C60 fullerene
Tác giả: Stève-Jonathan Koyambo-Konzapa, Ali Oubella, Ali Altharawi, Taibah Aldakhil
Xuất bản: United States: Journal of molecular graphics & modelling , 2025
Bộ sưu tập: NCBI
ddc:  597.95968
 
DeepTree-AAPred: Binary tree-based deep learning model for anti-angiogenic peptides prediction
Tác giả: Fan Zhang, Chun Fang, Jinfeng Li
Xuất bản: United States: Journal of molecular graphics & modelling , 2025
Bộ sưu tập: NCBI
ddc:  496.3374
 
Exploring topological indices and entropy measures of phenylacetone monooxygenase by using Python coding
Tác giả: Rashad Ismail, Muhammad Faisal Hanif, Muhammad Farhan Hanif, Rimsha Noreen, Muhammad Kamran Siddiqui
Xuất bản: United States: Journal of molecular graphics & modelling , 2025
Bộ sưu tập: NCBI
ddc:  070.48346
 
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