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1Academic Journal
المؤلفون: Babar, Vasudeo, Sharma, Sitansh, Shaikh, Abdul Rajjak, Oliva, Romina, Chawla, Mohit, Cavallo, Luigi
المساهمون: King Abdullah University of Science and Technology, Ministero dell'Universit? e della Ricerca
المصدر: ACS Omega ; volume 9, issue 49, page 48173-48184 ; ISSN 2470-1343 2470-1343
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2Academic Journal
المؤلفون: Shaikh, Abdul Rajjak, Vidal López, Anna, Brotons Rufes, Artur, Pajski, Jason J., Zafar, Sadain, Mahmood, Raisul Awal, Khan, Muhammad Usman, Poater Teixidor, Albert, Chawla, Mohit, Cavallo, Luigi
المساهمون: Agencia Estatal de Investigación
المصدر: Results in Surfaces and Interfaces, 2024, vol. 14, art.núm. 100175 ; Articles publicats (D-Q)
مصطلحات موضوعية: Química verda, Green chemistry, Teoria del funcional de densitat -- Simulació per ordinador, Dinàmica molecular -- Simulació per ordinador, Density functionals -- Computer simulation, Molecular dynamics -- Computer simulation
وصف الملف: application/pdf
Relation: info:eu-repo/semantics/altIdentifier/issn/2666-8459; PID2021-127423NB-I00; info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023/PID2021-127423NB-I00/ES/CATALISIS PREDICTIVA PARA CAMBIAR EL ODEN SECUENCIAL ENTRE EXPERIMENTOS I CALCULOS/; http://hdl.handle.net/10256/25105
الاتاحة: http://hdl.handle.net/10256/25105
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3Academic Journal
المؤلفون: Chawla, Mohit, Cuspoca, Andrés Felipe, Akthar, Nahid, Magdaleno, Jorge Samuel Leon, Rattanabunyong, Siriluk, Suwattanasophon, Chonticha, Jongkon, Nathjanan, Choowongkomon, Kiattawee, Shaikh, Abdul Rajjak, Malik, Tabarak, Cavallo, Luigi
المساهمون: Physical Sciences and Engineering Division, Kaust Catalysis Center, King Abdullah University of Science and Technology (KAUST), Thuwal, Saudi Arabia, KAUST Catalysis Center (KCC), Physical Science and Engineering (PSE) Division, Chemical Science Program, Grupo de Investigación en Epidemiología Clínica de Colombia (GRECO), Universidad Pedagógica yTecnológica de Colombia, Tunja, Colombia, Centro de Atención e Investigación Médica–CAIMED, Chía, Colombia, Department of Research and Innovation, STEMskills Research and Education Lab Private Limited, Faridabad, Haryana, India, Department of Biochemistry, Faculty of Science, Kasetsart University, Bangkok, Thailand, Department of Social and Applied Science, College of Industrial Technology, King Mongkut’s University of Technology North Bangkok, Bangkok, Thailand, Department of Biomedical Sciences, Institute of Health, Jimma University, Jimma, Ethiopia
وصف الملف: application/pdf
Relation: https://www.frontiersin.org/articles/10.3389/fvets.2023.1280273/full; Frontiers in Veterinary Science; http://hdl.handle.net/10754/696084; 10
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4Academic Journal
المؤلفون: Akhtar, Nahid, Magdaleno, Jorge Samuel Leon, Ranjan, Suryakant, Wani, Atif Khurshid, Grewal, Ravneet Kaur, Oliva, Romina, Shaikh, Abdul Rajjak, Cavallo, Luigi, Chawla, Mohit
المساهمون: Physical Sciences and Engineering Division, Kaust Catalysis Center, King Abdullah University of Science and Technology (KAUST), Thuwal 23955-6900, Saudi Arabia, Chemical Science Program, KAUST Catalysis Center (KCC), Physical Science and Engineering (PSE) Division, Department of Research and Innovation, STEMskills Research and Education Lab Private Limited, Faridabad 121002, India, School of Bio-Engineering and Bio-Sciences, Lovely Professional University, Phagwara 144411, India, Department of Sciences and Technologies, University Parthenope of Naples, Centro Direzionale Isola C4, 80143 Naples, Italy
وصف الملف: application/pdf; application/zip
Relation: https://www.mdpi.com/2076-393X/11/2/364; Akhtar, N., Magdaleno, J. S. L., Ranjan, S., Wani, A. K., Grewal, R. K., Oliva, R., Shaikh, A. R., Cavallo, L., & Chawla, M. (2023). Secreted Aspartyl Proteinases Targeted Multi-Epitope Vaccine Design for Candida dubliniensis Using Immunoinformatics. Vaccines, 11(2), 364. https://doi.org/10.3390/vaccines11020364; Vaccines; 364; http://hdl.handle.net/10754/687569; 11
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5Academic JournalDetecting Hachimoji DNA: An Eight-Building-Block Genetic System with MoS2 and Janus MoSSe Monolayers
المؤلفون: Babar, Vasudeo, Sharma, Sitansh, Shaikh, Abdul Rajjak, Oliva, Romina, Chawla, Mohit, Cavallo, Luigi
المساهمون: Babar, Vasudeo, Sharma, Sitansh, Shaikh, Abdul Rajjak, Oliva, Romina, Chawla, Mohit, Cavallo, Luigi
مصطلحات موضوعية: 2D-material, DNA sensing, MoS2, MoSSe, density functional theory
Relation: volume:16; issue:17; journal:ACS APPLIED MATERIALS & INTERFACES; https://hdl.handle.net/11367/131656; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85191035957
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6Review
المؤلفون: Grewal, Ravneet Kaur, Shaikh, Abdul Rajjak, Gorle, Suresh, Kaur, Manjeet, Videira, Paula Alexendra, Cavallo, Luigi, Chawla, Mohit
المساهمون: DCV - Departamento de Ciências da Vida, UCIBIO - Applied Molecular Biosciences Unit, RUN
مصطلحات موضوعية: Drug design, Fucosyltransferase, Glyocosyltransferases in cancer, Sialyltransferase, Analytical Chemistry, Chemistry (miscellaneous), Molecular Medicine, Pharmaceutical Science, Drug Discovery, Physical and Theoretical Chemistry, Organic Chemistry, SDG 3 - Good Health and Well-being
وصف الملف: application/pdf
Relation: 1420-3049; PURE: 33717185
الاتاحة: http://hdl.handle.net/10362/124893
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7Academic Journal
المؤلفون: Kaushik, Vikas, G, Sunil Krishnan, Gupta, Lovi Raj, Kalra, Utkarsh, Shaikh, Abdul Rajjak, Cavallo, Luigi, Chawla, Mohit
المساهمون: Kaust Catalysis Center, Physical Sciences and Engineering Division, King Abdullah University of Science and Technology (KAUST), Thuwal, Saudi Arabia, Chemical Science Program, KAUST Catalysis Center (KCC), Physical Science and Engineering (PSE) Division, Domain of Bioinformatics, School of Bio-Engineering and Bio-Sciences, Lovely Professional University, Punjab, India, Department of Research and Innovation, STEMskills Research and Education Lab Private Limited, Faridabad, India, Department of Data Science, Innopolis University, Innopolis, Russia
وصف الملف: application/pdf
Relation: https://www.frontiersin.org/articles/10.3389/fimmu.2022.865180/full; Kaushik, V., G, S. K., Gupta, L. R., Kalra, U., Shaikh, A. R., Cavallo, L., & Chawla, M. (2022). Immunoinformatics Aided Design and In-Vivo Validation of a Cross-Reactive Peptide Based Multi-Epitope Vaccine Targeting Multiple Serotypes of Dengue Virus. Frontiers in Immunology, 13. https://doi.org/10.3389/fimmu.2022.865180; Frontiers in Immunology; http://hdl.handle.net/10754/679243; 13
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8Academic Journal
المؤلفون: Akhtar, Nahid, Kaushik, Vikas, Grewal, Ravneet Kaur, Wani, Atif Khurshid, Suwattanasophon, Chonticha, Choowongkomon, Kiattawee, Oliva, Romina, Shaikh, Abdul Rajjak, Cavallo, Luigi, Chawla, Mohit
المساهمون: Physical Sciences and Engineering Division, Kaust Catalysis Center, King Abdullah University of Science and Technology (KAUST), Thuwal 23955-6900, Saudi Arabia, Chemical Science Program, KAUST Catalysis Center (KCC), Physical Science and Engineering (PSE) Division, School of Bio-Engineering and Bio-Sciences, Lovely Professional University, Phagwara 144411, India, Department of Research and Innovation, STEMskills Research and Education Lab Private Limited, Faridabad 121002, India, Department of Biochemistry, Faculty of Science, Kasetsart University, 50 Ngam Wong Wan Rd, Chatuchak, Bangkok 10900, Thailand, Department of Sciences and Technologies, University Parthenope of Naples, Centro Direzionale Isola C4, I-80143 Naples, Italy
وصف الملف: application/pdf; application/zip
Relation: https://www.mdpi.com/1999-4915/14/11/2374; Akhtar, N., Kaushik, V., Grewal, R. K., Wani, A. K., Suwattanasophon, C., Choowongkomon, K., Oliva, R., Shaikh, A. R., Cavallo, L., & Chawla, M. (2022). Immunoinformatics-Aided Design of a Peptide Based Multiepitope Vaccine Targeting Glycoproteins and Membrane Proteins against Monkeypox Virus. Viruses, 14(11), 2374. https://doi.org/10.3390/v14112374; 11; Viruses; 2374; http://hdl.handle.net/10754/685348; 14
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9Academic Journal
المؤلفون: Kaushik, Vikas, Jain, Pankaj, Akhtar, Nahid, Joshi, Amit, Gupta, Lovi Raj, Grewal, Ravneet Kaur, Oliva, Romina, Shaikh, Abdul Rajjak, Cavallo, Luigi, Chawla, Mohit
المساهمون: Physical Sciences and Engineering Division, Kaust Catalysis Center, King Abdullah University of Science and Technology, Thuwal 23955-6900, Saudi Arabia, Chemical Science Program, KAUST Catalysis Center (KCC), Physical Science and Engineering (PSE) Division, Domain of Bioinformatics, School of Bio-Engineering and Bio-Sciences, Lovely Professional University, Phagwara 144001, Punjab, India, Department of Research and Innovation, STEMskills Research and Education Lab Private Limited, Faridabad 121002, Haryana, India, Department of Sciences and Technologies, University Parthenope of Naples, Centro Direzionale Isola C4, I-80143, Naples, Italy
وصف الملف: application/pdf; image/jpeg
Relation: Kaushik, V., Jain, P., Akhtar, N., Joshi, A., Gupta, L. R., Grewal, R. K., Oliva, R., Shaikh, A. R., Cavallo, L., & Chawla, M. (2022). Immunoinformatics-Aided Design and In Vivo Validation of a Peptide-Based Multiepitope Vaccine Targeting Canine Circovirus. ACS Pharmacology & Translational Science. https://doi.org/10.1021/acsptsci.2c00130; ACS Pharmacology & Translational Science; http://hdl.handle.net/10754/680137
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10Academic Journal
المؤلفون: Shaikh, Abdul Rajjak, Posada-Pérez, Sergio, Brotons-Rufes, Artur, Pajski, Jason J., Vajiha, Kumar, Gulshan, Mateen, Ayesha, Poater, Albert, Solà, Miquel, Chawla, Mohit, Cavallo, Luigi
المساهمون: KAUST Catalysis Center (KCC), Physical Science and Engineering (PSE) Division, Chemical Science Program, STEMskills Research and Education Lab Private Limited, Faridabad 121002, Haryana, India, Institut de Química Computacional i Catàlisi and Departament de Química, Universitat de Girona, c/ Maria Aurèlia Capmany 69, 17003 Girona, Catalonia, Spain, Department of Chemistry, East Carolina University, Greenville, NC 27858, USA, vignans foundation for science technology and research Vadlamudi, Guntur-522213, Andhra Pradesh, India, Department of Chemistry, MMEC, Maharishi Markandeshwar (Deemed to be University), Mullana, Haryana, India, Department of Clinical Laboratory Science, College of Applied Medical Science, King Saud University, Riyadh, Saudi Arabia
وصف الملف: application/pdf; application/vnd.openxmlformats-officedocument.wordprocessingml.document
Relation: https://linkinghub.elsevier.com/retrieve/pii/S0167732222020979; Shaikh, A. R., Posada-Pérez, S., Brotons-Rufes, A., Pajski, J. J., Vajiha, Kumar, G., Mateen, A., Poater, A., Solà, M., Chawla, M., & Cavallo, L. (2022). Selective absorption of H2S and CO2 by azole based protic ionic liquids: A combined density functional theory and molecular dynamics study. Journal of Molecular Liquids, 367, 120558. https://doi.org/10.1016/j.molliq.2022.120558; 2-s2.0-85140092108; Journal of Molecular Liquids; 120558; http://hdl.handle.net/10754/685274; 367
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11Academic Journal
المؤلفون: Shaikh, Abdul Rajjak, Chawla, Mohit, Hassan, Ahmed Abdi, Abdulazeez, Ismail, Salawu, Omobayo Adio, Siddiqui, Mohammad Nahid, Pervez, Shamsh, Cavallo, Luigi
المساهمون: KAUST Catalysis Center (KCC), Physical Science and Engineering (PSE) Division, Chemical Science Program, Department of Chemistry, King Fahd University of Petroleum and Minerals, Dhahran 31261, Saudi Arabia, School of Studies in Chemistry, Pt. Ravishankar Shukla University, Raipur, Chhattisgarh 492010, India
وصف الملف: application/pdf
Relation: https://linkinghub.elsevier.com/retrieve/pii/S0167732221011570; Shaikh, A. R., Chawla, M., Hassan, A. A., Abdulazeez, I., Salawu, O. A., Siddiqui, M. N., … Cavallo, L. (2021). Adsorption of industrial dyes on functionalized and nonfunctionalized asphaltene: A combined molecular dynamics and quantum mechanics study. Journal of Molecular Liquids, 337, 116433. doi:10.1016/j.molliq.2021.116433; 2-s2.0-85106300209; Journal of Molecular Liquids; 116433; http://hdl.handle.net/10754/669333; 337
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12Academic Journal
المساهمون: Biological and Environmental Science and Engineering (BESE) Division, Chemical Science Program, KAUST Catalysis Center (KCC), Physical Science and Engineering (PSE) Division, Department of Biochemistry and Molecular Biology, University of Texas Medical Branch, Galveston, Texas 77555, USA., Department of Sciences and Technologies, University Parthenope of Naples, Centro Direzionale Isola C4, I-80143, Naples, Italy.
وصف الملف: application/pdf
Relation: https://linkinghub.elsevier.com/retrieve/pii/S200103702100057X; Chawla, M., Gorle, S., Rajjak Shaikh, A., Oliva, R., & Cavallo, L. (2021). Replacing Thymine with a Strongly Pairing Fifth Base: a Combined Quantum Mechanics and Molecular Dynamics Study. Computational and Structural Biotechnology Journal. doi:10.1016/j.csbj.2021.02.006; Computational and Structural Biotechnology Journal; http://hdl.handle.net/10754/667656
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13Academic Journal
المؤلفون: As Sobeai, Homood M., Sulaiman, Adam A.A., Ahmad, Saeed, Shaikh, Abdul Rajjak, Sulaimon, Ridwan, Alotiabi, Moureq R., AlZoghaibi, Fahad, Altoum, Ali Osman, Isab, Anvarhusein A., Alhoshani, Ali R.
المساهمون: KAUST Catalysis Center (KCC), Physical Science and Engineering (PSE) Division, Pharmacology and Toxicology Department, College of Pharmacy, King Saud University, Riyadh 11451, Saudi Arabia, Lab Technical Support Office (LTSO), King Fahd University of Petroleum and Minerals, Dhahran 31261, Saudi Arabia, Department of Chemistry, College of Sciences and Humanities, Prince Sattam bin Abdulaziz University, Al-Kharj 11942, Saudi Arabia, Department of Chemistry, King Fahd University of Petroleum and Minerals, Dhahran 31261, Saudi Arabia, Molecular BioMedicine Program, Research Center, Faisal Specialist Hospital & Research Center, Riyadh 11211, Saudi Arabia
وصف الملف: application/pdf
Relation: https://linkinghub.elsevier.com/retrieve/pii/S1878535221002604; As Sobeai, H. M., Sulaiman, A. A. A., Ahmad, S., Shaikh, A. R., Sulaimon, R., Alotiabi, M. R., … Alhoshani, A. R. (2021). Synthesis, characterization, and miRNA-mediated PI3K suppressing activity of novel cisplatin-derived complexes of selenones. Arabian Journal of Chemistry, 14(7), 103245. doi:10.1016/j.arabjc.2021.103245; 2-s2.0-85107826537; Arabian Journal of Chemistry; 103245; http://hdl.handle.net/10754/669712; 14
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14Academic Journal
المؤلفون: Grewal, Ravneet Kaur, Shaikh, Abdul Rajjak, Gorle, Suresh, Kaur, Manjeet, Videira, Paula Alexendra, Cavallo, Luigi, Chawla, Mohit
المساهمون: KAUST Catalysis Center (KCC), Physical Science and Engineering (PSE) Division, Chemical Science Program, STEMskills Research and Education Lab Private Limited, Faridabad, 121002, Haryana, India, Department of Biochemistry and Molecular Biology, University of Texas Medical Branch, Galveston, TX, 77555, USA, Biotechnology Engineering, University Institute of Engineering & Technology (UIET), Maharshi Dayanand University, Rohtak, 124001, Haryana, India, Associate Laboratory i4HB—Institute for Health and Bioeconomy, NOVA School of Science and Technology, NOVA University Lisbon, 2819-516, Caparica, Portugal, UCIBIO—Applied Molecular Biosciences Unit, Department of Life Sciences, NOVA School of Science and Technology, NOVA University Lisbon, 2819-516, Caparica, Portugal, CDG & Allies—Professionals and Patient Associations International Network (CDG & Allies—PPAIN), 2829-516, Caparica, Portugal
وصف الملف: application/pdf
Relation: https://www.mdpi.com/1420-3049/26/17/5203; Grewal, R. K., Shaikh, A. R., Gorle, S., Kaur, M., Videira, P. A., Cavallo, L., & Chawla, M. (2021). Structural Insights in Mammalian Sialyltransferases and Fucosyltransferases: We Have Come a Long Way, but It Is Still a Long Way Down. Molecules, 26(17), 5203. doi:10.3390/molecules26175203; 2-s2.0-85113933396; 17; Molecules; 5203; http://hdl.handle.net/10754/671093; 26
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15Academic Journal
المساهمون: KAUST Catalysis Center (KCC), Physical Science and Engineering (PSE) Division, Chemical Science Program, Department of Sciences and Technologies, University Parthenope of Naples, Centro Direzionale Isola C4, I-80143 Naples, Italy., Dipartimento di Informatica ed Applicazioni, University of Salerno, Via Papa Paolo Giovanni II, I-84048 Fisciano, Italy., Roche Innovation Center Munich, Pharma Research and Early Development, Large Molecule Research, Nonnenwald 2, 82377 Penzberg, Germany.
وصف الملف: application/pdf
Relation: https://www.mdpi.com/1420-3049/26/9/2622; Oliva, R., Shaikh, A. R., Petta, A., Vangone, A., & Cavallo, L. (2021). D936Y and Other Mutations in the Fusion Core of the SARS-CoV-2 Spike Protein Heptad Repeat 1: Frequency, Geographical Distribution, and Structural Effect. Molecules, 26(9), 2622. doi:10.3390/molecules26092622; Molecules; 2622; http://hdl.handle.net/10754/669110; 26
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16Academic Journal
المؤلفون: Babar, Vasudeo, Sharma, Sitansh, Shaikh, Abdul Rajjak, Oliva, Romina, Chawla, Mohit, Cavallo, Luigi
المصدر: ACS Applied Materials & Interfaces; 5/1/2024, Vol. 16 Issue 17, p21427-21437, 11p
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17Academic Journal
المؤلفون: Magdaleno, Jorge Samuel Leon, Grewal, Ravneet K, Medina-Franco, José L, Oliva, Romina, Shaikh, Abdul Rajjak, Cavallo, Luigi, Chawla, Mohit
المساهمون: Magdaleno, Jorge Samuel Leon, Grewal, Ravneet K, Medina-Franco, José L, Oliva, Romina, Shaikh, Abdul Rajjak, Cavallo, Luigi, Chawla, Mohit
مصطلحات موضوعية: AlphaFold, Lewis antigen, MD simulation, anticancer natural product, fucosyltransferase, inhibitor, metastasi, molecular modeling, virtual screening
Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:001015927900001; volume:124; issue:8; firstpage:1173; lastpage:1185; numberofpages:13; journal:JOURNAL OF CELLULAR BIOCHEMISTRY; https://hdl.handle.net/11367/126838; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85162901529
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18Academic Journal
المؤلفون: Shaikh, Abdul Rajjak, Ashraf, Muhammad, AlMayef, Turki, Chawla, Mohit, Poater, Albert, Cavallo, Luigi
المساهمون: Chemical Science Program, KAUST Catalysis Center (KCC), Physical Science and Engineering (PSE) Division, Department of Chemistry, King Fahd University of Petroleum and Minerals, Dhahran 31261, Saudi Arabia, Institut de Química Computacional i Catàlisi and Departament de Química, Universitat de Girona, c/ Maria Aurèlia Capmany 69, 17003 Girona, Catalonia, Spain
وصف الملف: application/pdf
Relation: https://linkinghub.elsevier.com/retrieve/pii/S0009261420301548; Shaikh, A. R., Ashraf, M., AlMayef, T., Chawla, M., Poater, A., & Cavallo, L. (2020). Amino acid ionic liquids as potential candidates for CO2 capture: Combined density functional theory and molecular dynamics simulations. Chemical Physics Letters, 745, 137239. doi:10.1016/j.cplett.2020.137239; Chemical Physics Letters; http://hdl.handle.net/10754/661935
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19Periodical
المؤلفون: Babar, Vasudeo, Sharma, Sitansh, Shaikh, Abdul Rajjak, Oliva, Romina, Chawla, Mohit, Cavallo, Luigi
المصدر: ACS Applied Materials & Interfaces; May 2024, Vol. 16 Issue: 17 p21427-21437, 11p
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20Academic Journal
المؤلفون: Sharma, Arijit Das, Grewal, Ravneet Kaur, Gorle, Suresh, Cuspoca, Andrés Felipe, Kaushik, Vikas, Shaikh, Abdul Rajjak, Cavallo, Luigi, Chawla, Mohit
المساهمون: Physical Sciences and Engineering Division, Kaust Catalysis Center, King Abdullah University of Science and Technology (KAUST), Thuwal, Saudi Arabia, Chemical Science Program, KAUST Catalysis Center (KCC), Physical Science and Engineering (PSE) Division, School of Bio-Engineering and Bio-Sciences, Lovely Professional University, Punjab, India, Department of Research and Innovation, STEMskills Research and Education Lab Private Limited, Faridabad, Haryana, India, Grupo de Investigación Epidemiología Clínica de Colombia (GRECO), Universidad Pedagógica y Tecnológica de Colombia, Tunja, Colombia, Centro de Atención e Investigación Médica – CAIMED, Chía, Colombia
مصطلحات موضوعية: Molecular docking, MD simulation, Rotavirus, neonates, Immunoinformatics, Multi-epitope Vaccine, Toll Like Receptors (Tlrs), Immune Simulation, Gastrointestinal Diarrhea In Children
وصف الملف: application/pdf
Relation: Sharma, A. D., Grewal, R. K., Gorle, S., Cuspoca, A. F., Kaushik, V., Rajjak Shaikh, A., Cavallo, L., & Chawla, M. (2023). T cell epitope based vaccine design while targeting outer capsid proteins of rotavirus strains infecting neonates: an immunoinformatics approach. Journal of Biomolecular Structure and Dynamics, 1–19. https://doi.org/10.1080/07391102.2023.2226721; Journal of Biomolecular Structure and Dynamics; 1-19; http://hdl.handle.net/10754/692770