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Tìm được 15 kết quả
Designing of new functionalized imidazolium based ionic liquids attached to the antracene derivatives and investigation ...
Tác giả: Farzad Alijani Chakoli, Khatereh Ghauri, Farhad Shirini
Xuất bản: United States: Journal of molecular graphics & modelling , 2025
Bộ sưu tập: NCBI
ddc:  809.008
 
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: 
 
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:  809.008
 
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: 
 
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:  133.594
 
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:  636.0885
 
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: 
 
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:  133.594
 
DFT insights of the physical, optoelectronic, and energy loss function features of Cd-doped Bi
Tác giả: Farah Fahim, Majid Niaz Akhtar, M S Al-Buriahi, Khadijah Mohammedsaleh Katubi, Muhammad Waqas Mukhtar, Zarish Nazeer, Muhammad Ramzan, Sami Ullah
Xuất bản: United States: Journal of molecular graphics & modelling , 2025
Bộ sưu tập: NCBI
ddc:  294.3823
 
Assessment of dynamic removal mechanism of non-steroidal anti-inflammatory biomolecules in the aqueous environments by a...
Tác giả: Saeed Pourmand, Sara Zareei, Mohammad Pourmand, Sima Majidi, Hamid Erfan-Niya
Xuất bản: United States: Journal of molecular graphics & modelling , 2025
Bộ sưu tập: NCBI
ddc: 
 
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