Search Results - "density functional theory"

High throughput virtual screening and validation of Plant-Based EGFR L858R kinase inhibitors against Non-Small cell lung Cancer: An integrated approach Utilizing GC-MS, network Pha... by Kun Gao, Zujian Chen, Na Zhang, Pu Jiang

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First-Principles Study on Structural and Electronic Properties of Cubic (Pm3m) And Tetragonal (P4mm) ATiO₃ (A=Pb, Sn) / Nurakma Natasya Md Jahangir Alam ...[et al.] by Md Jahangir Alam, Nurakma Natasya, Ab Malik Marwan, Nur Aisyah, Samat, Mohd Hazrie, Mohyedin, Muhammad Zamir, Hussin, Nur Hafiz, Marwan Ali, Ab Malik, Hassan, Oskar Hasdinor, Yahya, Muhd Zu Azhan, Mohamad Taib, Mohamad Fariz

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Application of SERS for Nanomaterials

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Galactoside-Based Molecule Enhanced Antimicrobial Activity through Acyl Moiety Incorporation: Synthesis and In Silico Exploration for Therapeutic Target by Faez Ahmmed, Samiah Hamad Al-Mijalli, Emad M. Abdallah, Ibrahim H. Eissa, Ferdausi Ali, Ajmal R. Bhat, Joazaizulfazli Jamalis, Taibi Ben Hadda, Sarkar M. A. Kawsar

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In Silico Evaluation of Binding of 2-Deoxy-D-Glucose with Mpro of nCoV to Combat COVID-19 by Anirudh Pratap Singh Raman, Kamlesh Kumari, Pallavi Jain, Vijay Kumar Vishvakarma, Ajay Kumar, Neha Kaushik, Eun Ha Choi, Nagendra Kumar Kaushik, Prashant Singh

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Identification of antidiabetic inhibitors from Allophylus villosus and Mycetia sinensis by targeting α-glucosidase and PPAR-γ: In-vitro, in-vivo, and computational evidence by Md Nur Kabidul Azam, Partha Biswas, Md. Mohaimenul Islam Tareq, Md Ridoy Hossain, Shabana Bibi, Md. Anisul Hoque, Amia khandker, Md Ashraful Alam, Md. Nazmul Hasan Zilani, Mohammad Shahedur Rahman, Norah A. Albekairi, Abdulrahman Alshammari, Md. Nazmul Hasan

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On the Use of Graphene Nanosheets for Drug Delivery: A Case Study of Cisplatin and Some of Its Analogs by Mahmoud A. A. Ibrahim, Manar H. A. Hamad, Amna H. M. Mahmoud, Gamal A. H. Mekhemer, Shaban R. M. Sayed, Mohamed K. Abd El-Rahman, Peter A. Sidhom, Eslam Dabbish, Tamer Shoeib

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Adsorption of Chlormethine Anti-Cancer Drug on Pure and Aluminum-Doped Boron Nitride Nanocarriers: A Comparative DFT Study by Mahmoud A. A. Ibrahim, Al-shimaa S. M. Rady, Asmaa M. A. Mandarawe, Lamiaa A. Mohamed, Ahmed M. Shawky, Tamer H. A. Hasanin, Peter A. Sidhom, Mahmoud E. S. Soliman, Nayra A. M. Moussa

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Novel Benzimidazole Derived Imine Ligand and Its Co(III) and Cu(II) Complexes as Anticancer Agents: Chemical Synthesis, DFT Studies, In Vitro and In Vivo Biological Investigations by Prakasha G, H. D. Revanasiddappa, Jayalakshmi B, Prabhakar B. T, Chandan Shivamallu, Prashant M. Viswanath, Raghu Ram Achar, Ekaterina Silina, Victor Stupin, Natalia Manturova, Ali A. Shati, Mohammad Y. Alfaifi, Serag Eldin I. Elbehairi, Sanja J. Armaković, Stevan Armaković, Shiva Prasad Kollur

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The Influence of 5',8-Cyclo-2'-Deoxyguanosine on ds-DNA Charge Transfer Depends on Its Diastereomeric Form: A Theoretical Study by Bolesław T. Karwowski

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Synthesis, Characterization and Host-Guest Complexation of Asplatin: Improved In Vitro Cytotoxicity and Biocompatibility as Compared to Cisplatin by Sherif Ashraf Fahmy, Fortuna Ponte, Giulia Grande, Iten M. Fawzy, Asmaa A. Mandour, Emilia Sicilia, Hassan Mohamed El-Said Azzazy

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Computational investigation of Y. aloifolia variegate as anti-Human Immunodeficiency Virus (HIV) targeting HIV-1 protease: A multiscale in-silico exploration by Riyan Alifbi Putera Irsal, Gusnia Meilin Gholam, Maheswari Alfira Dwicesaria, Fernanda Chairunisa

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DFT-analysis of protolytic equivalents of 5-(aryl)-4-(methyl,amino)-1,2,4-triazole-3(2H)-thione by O. A. Bihdan, N. A. Alk Khalaf

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New insight of chemical constituents in Persea americana fruit against obesity via integrated pharmacology by Min‐Gi Cha, Su‐Been Lee, Sang‐Jun Yoon, Sang Youn Lee, Haripriya Gupta, Raja Ganesan, Satya Priya Sharma, Sung‐Min Won, Jin‐Ju Jeong, Dong Joon Kim, Ki‐Kwang Oh, Ki‐Tae Suk

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Pharmacokinetic analysis and structural optimization of inophyllamine-I to forecast as a possible drug candidate by Chinta Sudheer Kumar, M. Lakshmi Narasu, C. Ravinder Singh

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Analisis Pengaruh Defek CuZn+ZnCu pada Kristal Cu2ZnSnS4 sebagai Material Sel Surya Menggunakan Teori Fungsi Kerapatan by Manopo, Jessie

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In silico identification of EGFR-T790M inhibitors with novel scaffolds: start with extraction of common features by Xiang M, Lei K, Fan W, Lin Y, He G, Yang M, Chen L, Mo Y

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