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30 results on '"Chakraborty, Rahul"'

1. Toward Reliable Dipole Moments without Single Excitations: The Role of Orbital Rotations and Dynamical Correlation

Author

Chakraborty, Rahul, de Moraes, Matheus Morato F., Boguslawski, Katharina, Nowak, Artur, Swierczynski, Julian, and Tecmer, Pawel

Subjects
Physics - Chemical Physics, Quantum Physics
Abstract

The dipole moment is a crucial molecular property linked to a molecular system's bond polarity and overall electronic structure. To that end, the electronic dipole moment, which results from the electron density of a system, is often used to assess the accuracy and reliability of new electronic structure methods. This work analyses electronic dipole moments computed with the pair coupled cluster doubles (pCCD) ansatz and its linearized coupled cluster (pCCD-LCC) corrections using the canonical Hartree--Fock and pCCD-optimized (localized) orbital bases. The accuracy of pCCD-based dipole moments is assessed against experimental and CCSD(T) reference values using relaxed and unrelaxed density matrices and different basis set sizes. Our test set comprises molecules of various bonding patterns and electronic structures, exposing pCCD-based methods to a wide range of electron correlation effects. Additionally, we investigate the performance of pCCD-in-DFT dipole moments of some model complexes. Finally, our work indicates the importance of orbital relaxation in the pCCD model and shows the limitations of the linearized couple cluster corrections in predicting electronic dipole moments of multiple-bonded systems. Most importantly, pCCD with a linearized CCD correction can reproduce the dipole moment surfaces in singly-bonded molecules, which are comparable to the multi-reference ones.

Published
2024

3. Static Embedding with Pair Coupled Cluster Doubles Based Methods

Author

Chakraborty, Rahul, Boguslawski, Katharina, and Tecmer, Paweł

Subjects
Physics - Chemical Physics, Condensed Matter - Strongly Correlated Electrons
Abstract

Quantum embedding methods have recently developed significantly to model large molecular structures. This work proposes a novel wave function theory in density functional theory (WTF-in-DFT) embedding scheme based on pair-coupled cluster doubles (pCCD)-type methods. While pCCD can reliably describe strongly-correlated systems with mean-field-like computational cost, the large extent of dynamic correlation can be accounted for by (linearized) coupled-cluster corrections on top of the pCCD wave function. Here we focus on the linearized coupled-cluster singles and doubles (LCCSD) ansatz for electronic ground states and its extension to excited states within the equation of motion (EOM) formalism. We test our EOM-pCCD-LCCSD-in-DFT approach for the vertical excitation energies of the hydrogen-bonded water--ammonia complex and uranyl tetrahalides (UO$_2$X$_4^{2-}$, X=F, Cl, Br). Furthermore, we assess the quality of the embedding potential using an orbital entanglement and correlation analysis. The approximate models successfully capture changes in the excitation energies going from bare fragments to supramolecular structures and represent a promising computation model for excited states in large molecular systems.

Published
2023
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4. Hierarchical Frequency and Voltage Control using Prioritized Utilization of Inverter Based Resources

Author

Chakraborty, Rahul, Chakrabortty, Aranya, Farantatos, Evangelos, Patel, Mahendra, Hooshyar, Hossein, and Darvishi, Atena

Subjects
Electrical Engineering and Systems Science - Systems and Control
Abstract

We propose a novel hierarchical frequency and voltage control design for multi-area power system integrated with inverter-based resources (IBRs). The design is based on the idea of prioritizing the use of IBRs over conventional generator-based control in compensating for sudden and unpredicted changes in loads and generations, and thereby mitigate any undesired dynamics in the frequency or the voltage by exploiting their fast actuation time constants. A new sequential optimization problem, referred to as Area Prioritized Power Flow (APPF), is formulated to model this prioritization. It is shown that compared to conventional power flow APPF not only leads to a fairer balance between the dispatch of active and reactive power from the IBRs and the synchronous generators, but also limits the impact of any contingency from spreading out beyond its respective control area, thereby guaranteeing a better collective dynamic performance of the grid. This improvement, however, comes at the cost of adding an extra layer of communication needed for executing APPF in a hierarchical way. Results are validated using simulations of a 9-machine, 6-IBR, 33-bus, 3-area power system model, illustrating how APPF can mitigate a disturbance faster and more efficiently by prioritizing the use of local area-resources.

Published
2021

6. A Short Note on Accent-Bias, Social Identity and Ethnocentrism

Author

Chakraborty, Rahul

Abstract

This paper discusses the interrelations among accent-based biases, social identity and ethnocentrism. Construction of social identity creates a set of ethnocentric values within a person, which indirectly or directly plays a pivotal role in generating accent related biases. Starting with Tajfel's (1959) social identity theory and then the discussion of ethnocentrism, accent related biases have a long documented origin, development and consequences. People construct their social identity based on numerous variables and then their in-group and out-group memberships are established. Ethnocentrism, as a variable, influences listeners' accent perception and subsequent judgment regarding their perceived accent. The degree of ethnocentrism is related to speakers' potential accent biases. As legal safeguard against accent related biases is absent, active resistance and awareness-initiation are expected from speech language pathologists and the concerned community in general. Role of training institutions is discussed.

Published
2017

9. Evolutionary algorithm based configuration interaction approach

Author

Chakraborty, Rahul and Ghosh, Debashree

Subjects
Condensed Matter - Strongly Correlated Electrons, Physics - Chemical Physics
Abstract

A stochastic configuration interaction method based on evolutionary algorithm is designed as an affordable approximation to full configuration interaction (FCI). The algorithm comprises of initiation, propagation and termination steps, where the propagation step is performed with cloning, mutation and cross-over, taking inspiration from genetic algorithm. We have tested its accuracy in 1D Hubbard problem and a molecular system (symmetric bond breaking of water molecule). We have tested two different fitness functions based on energy of the determinants and the CI coefficients of determinants. We find that the absolute value of CI coefficients is a more suitable fitness function when combined with a fixed selection scheme., Comment: 5 pages, 5 figures

Published
2016

12. The mitochondrial gene-CMPK2 functions as a rheostat for macrophage homeostasis

Author

Arumugam, Prabhakar, Chauhan, Meghna, Rajeev, Thejaswitha, Chakraborty, Rahul, Bisht, Kanika, Madan, Mahima, Shankaran, Deepthi, Ramalingam, Sivaprakash, Gandotra, Sheetal, and Rao, Vivek

Subjects
Inflammation, Genes, Mitochondrial, Macrophages, Immunology, Humans, Homeostasis, Immunology and Allergy
Abstract

In addition to their role in cellular energy production, mitochondria are increasingly recognized as regulators of the innate immune response of phagocytes. Here, we demonstrate that altering expression levels of the mitochondria-associated enzyme, cytidine monophosphate kinase 2 (CMPK2), disrupts mitochondrial physiology and significantly deregulates the resting immune homeostasis of macrophages. Both CMPK2 silenced and constitutively overexpressing macrophage lines portray mitochondrial stress with marked depolarization of their membrane potential, enhanced reactive oxygen species (ROS), and disturbed architecture culminating in the enhanced expression of the pro-inflammatory genes IL1β, TNFα, and IL8. Interestingly, the long-term modulation of CMPK2 expression resulted in an increased glycolytic flux of macrophages akin to the altered physiological state of activated M1 macrophages. While infection-induced inflammation for restricting pathogens is regulated, our observation of a total dysregulation of basal inflammation by bidirectional alteration of CMPK2 expression only highlights the critical role of this gene in mitochondria-mediated control of inflammation.

Published
2022
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15. Sputum Protein Biomarkers in Airway Diseases: A Pilot Study

Author

Dasgupta, Angira, primary, Chakraborty, Rahul, additional, Saha, Bodhisattwa, additional, Suri, Himanshi, additional, Singh, Praveen, additional, Raj, Anurag, additional, Taneja, Bhupesh, additional, Dash, Debasis, additional, Sengupta, Shantanu, additional, and Agrawal, Anurag, additional

Published
2021
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16. Sputum Protein Biomarkers in Airway Diseases: A Pilot Study

Author

Dasgupta,Angira, Chakraborty,Rahul, Saha,Bodhisattwa, Suri,Himanshi, Singh,Praveen, Raj,Anurag, Taneja,Bhupesh, Dash,Debasis, Sengupta,Shantanu, Agrawal,Anurag, Dasgupta,Angira, Chakraborty,Rahul, Saha,Bodhisattwa, Suri,Himanshi, Singh,Praveen, Raj,Anurag, Taneja,Bhupesh, Dash,Debasis, Sengupta,Shantanu, and Agrawal,Anurag

Abstract

Angira Dasgupta,1– 3 Rahul Chakraborty,1,2 Bodhisattwa Saha,1 Himanshi Suri,1 Praveen Singh,1,2 Anurag Raj,1,2 Bhupesh Taneja,1,2 Debasis Dash,1,2 Shantanu Sengupta,1,2 Anurag Agrawal1,2 1Institute of Genomics and Integrative Biology, New Delhi, India; 2Academy of Scientific and Innovative Research, CSIR-HRDG, Ghaziabad, Uttar Pradesh, 201002, India; 3B R Singh Hospital and Centre for Medical Education and Research, Kolkata, West Bengal, IndiaCorrespondence: Angira DasguptaB R Singh Hospital and Centre for Medical Education and Research, Sealdah, Kolkata, West Bengal, IndiaTel +91 9831517266Email angiradasgupta@gmail.comBackground: Chronic mucous hypersecretion (CMH or chronic bronchitis) per se or when associated with chronic inflammatory airway diseases such as asthma or chronic obstructive pulmonary disease (COPD) has several adverse clinical consequences. The sputum fluid phase has several candidate proteins including mucins which have the potential of being therapeutic targets, but has not yet been explored in-depth. This study aimed at exploring the profile of sputum proteins in various airway diseases.Methods: Sputum from thirty-one patients with various airway diseases was collected and the fluid phase analyzed by LC-MS/MS and subsequently by sequential window acquisition of all theoretical fragments ion spectra (SWATH) (n = 15) for protein quantitation. Hierarchical clustering and functional grouping were performed.Results: A total of 185 proteins were quantitated by SWATH of which 21 proteins were identified which could distinguish between the clinical phenotypes by hierarchical clustering. Functional protein clustering revealed 4 groups: those that are inflammation related, oxidative stress related, mucin related and a cytoskeletal and calcium related group. The levels of eight proteins (Azurocidin1, Neutrophil defensin 3, Lactotransferrin, Calmodulin 3, Coronin1A, Mucin 5B, Mucin 5AC and BPI fold containing family B1) were significantly altered (relati

Published
2021

17. Insights from a Pan India Sero-Epidemiological survey (Phenome-India Cohort) for SARS-CoV2

Author

Naushin, Salwa, primary, Sardana, Viren, additional, Ujjainiya, Rajat, additional, Bhatheja, Nitin, additional, Kutum, Rintu, additional, Bhaskar, Akash Kumar, additional, Pradhan, Shalini, additional, Prakash, Satyartha, additional, Khan, Raju, additional, Rawat, Birendra Singh, additional, Tallapaka, Karthik Bharadwaj, additional, Anumalla, Mahesh, additional, Chandak, Giriraj Ratan, additional, Lahiri, Amit, additional, Kar, Susanta, additional, Mulay, Shrikant Ramesh, additional, Mugale, Madhav Nilakanth, additional, Srivastava, Mrigank, additional, Khan, Shaziya, additional, Srivastava, Anjali, additional, Tomar, Bhawana, additional, Veerapandian, Murugan, additional, Venkatachalam, Ganesh, additional, Vijayakumar, Selvamani Raja, additional, Agarwal, Ajay, additional, Gupta, Dinesh, additional, Halami, Prakash M, additional, Peddha, Muthukumar Serva, additional, Sundaram, Gopinath M, additional, Veeranna, Ravindra P, additional, Pal, Anirban, additional, Agarwal, Vinay Kumar, additional, Maurya, Anil Ku, additional, Singh, Ranvijay Kumar, additional, Raman, Ashok Kumar, additional, Anandasadagopan, Suresh Kumar, additional, Karuppanan, Parimala, additional, Venkatesan, Subramanian, additional, Sardana, Harish Kumar, additional, Kothari, Anamika, additional, Jain, Rishabh, additional, Thakur, Anupama, additional, Parihar, Devendra Singh, additional, Saifi, Anas, additional, Kaur, Jasleen, additional, Kumar, Virendra, additional, Mishra, Avinash, additional, Gogeri, Iranna, additional, Rayasam, Geethavani, additional, Singh, Praveen, additional, Chakraborty, Rahul, additional, Chaturvedi, Gaura, additional, Karunakar, Pinreddy, additional, Yadav, Rohit, additional, Singhmar, Sunanda, additional, Singh, Dayanidhi, additional, Sarkar, Sharmistha, additional, Bhattacharya, Purbasha, additional, Acharya, Sundaram, additional, Singh, Vandana, additional, Verma, Shweta, additional, Soni, Drishti, additional, Seth, Surabhi, additional, Vashisht, Sakshi, additional, Thakran, Sarita, additional, Fatima, Firdaus, additional, Singh, Akash Pratap, additional, Sharma, Akanksha, additional, Sharma, Babita, additional, Subramanian, Manikandan, additional, Padwad, Yogendra S, additional, Hallan, Vipin, additional, Patial, Vikram, additional, Singh, Damanpreet, additional, Tripude, Narendra Vijay, additional, Chakrabarti, Partha, additional, Maity, Sujay Krishna, additional, Ganguly, Dipyaman, additional, Sarkar, Jit, additional, Ramakrishna, Sistla, additional, Kumar, Balthu Narender, additional, Kumar, Kiran A, additional, Gandhi, Sumit G, additional, Jamwal, Piyush Singh, additional, Chouhan, Rekha, additional, Jamwal, Vijay Lakshmi, additional, Kapoor, Nitika, additional, Ghosh, Debashish, additional, Thakkar, Ghanshyam, additional, Subudhi, Umakanta, additional, Sen, Pradip, additional, Chaudhury, Saumya Ray, additional, Kumar, Rashmi, additional, Gupta, Pawan, additional, Tuli, Amit, additional, Sharma, Deepak, additional, Ringe, Rajesh P, additional, D, Amarnarayan, additional, Kulkarni, Mahesh, additional, Shanmugam, Dhansekaran, additional, Dharne, Mahesh S, additional, Dastager, Sayed G, additional, Joshi, Rakesh, additional, Patil, Amita P, additional, Mahajan, Sachin N, additional, Khan, Abujunaid Habib, additional, Wagh, Vasudev, additional, Yadav, Rakesh Kumar, additional, Khilari, Ajinkya, additional, Bhadange, Mayuri, additional, Chaurasiya, Arvindkumar H, additional, Kulsange, Shabda E, additional, Khairnar, Krishna, additional, Paranjape, Shilpa, additional, Kalita, Jatin, additional, Sastry, Narahari G, additional, Phukan, Tridip, additional, Manna, Prasenjit, additional, Romi, Wahengbam, additional, Bharali, Pankaj, additional, Ozah, Dibyajyoti, additional, Sahu, Ravi Kumar, additional, Babu, Elapavalooru VSSK, additional, Sukumaran, Rajeev, additional, Nair, Aiswarya R, additional, Valappil, Prajeesh Kooloth, additional, Puthiyamadam, Anoop, additional, Velayudhanpillai, Adarsh, additional, Chodankar, Kalpana, additional, Damare, Samir, additional, Madhavi, Yennapu, additional, Aggarwal, Ved Varun, additional, Dahiya, Sumit, additional, Agrawal, Anurag, additional, Dash, Debasis, additional, and Sengupta, Shantanu, additional

Published
2021
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18. Adaptive capacity to dietary Vitamin B12 levels is maintained by a gene‐diet interaction that ensures optimal life span.

Author

Nair, Tripti, Chakraborty, Rahul, Singh, Praveen, Rahman, Sabnam Sahin, Bhaskar, Akash Kumar, Sengupta, Shantanu, and Mukhopadhyay, Arnab

Subjects
*LIFE spans, *CAENORHABDITIS elegans, *LIFE history theory, *GENE expression, *VITAMIN B12, *ESCHERICHIA coli, *LOW-calorie diet, *MICRONUTRIENTS
Abstract

Diet regulates complex life‐history traits such as longevity. For optimal lifespan, organisms employ intricate adaptive mechanisms whose molecular underpinnings are less known. We show that Caenorhabditis elegans FLR‐4 kinase prevents lifespan differentials on the bacterial diet having higher Vitamin B12 levels. The flr‐4 mutants are more responsive to the higher B12 levels of Escherichia coli HT115 diet, and consequently, have enhanced flux through the one‐carbon cycle. Mechanistically, a higher level of B12 transcriptionally downregulates the phosphoethanolamine methyltransferase pmt‐2 gene, which modulates phosphatidylcholine (PC) levels. Pmt‐2 downregulation activates cytoprotective gene expression through the p38‐MAPK pathway, leading to increased lifespan only in the mutant. Evidently, preventing bacterial B12 uptake or inhibiting one‐carbon metabolism reverses all the above phenotypes. Conversely, supplementation of B12 to E. coli OP50 or genetically reducing PC levels in the OP50‐fed mutant extends lifespan. Together, we reveal how worms maintain adaptive capacity to diets having varying micronutrient content to ensure a normal lifespan. [ABSTRACT FROM AUTHOR]

Published
2022
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19. Photocatalytic TiO2/CdS/ZnS nanocomposite induces Bacillus subtilis cell death by disrupting its metabolism and membrane integrity.

Author

Kumar, Naveen, Mittal, Anuj, Yadav, Monika, Sharma, Shankar, Kumar, Tarun, Chakraborty, Rahul, Sengupta, Shantanu, and Chauhan, Nar Singh

Subjects
ZINC sulfide, BACILLUS subtilis, CELL death, PHOTOCATALYSTS, NANOCOMPOSITE materials, REACTIVE oxygen species
Abstract

Titanium dioxide (TiO2) is widely characterized for its application in clinical diagnostics, therapeutics, cosmetics, nutrition, and environment management. Despite enormous potential, its dependence on ultraviolet (UV) light for photocatalytic activity limits its commercialization. Accordingly in the present study, a photo catalytically superior ternary complex of TiO2 with Cadmium sulfide/Zinc sulfide (CdS/ZnS) has been synthesized, as well as, characterized for photo-induced antimicrobial activity. The band gap of crystalline TiO2/CdS/ZnS nanocomposite has been reduced (2.26 eV) and nanocomposite has shown the optimal photo-activation at 590 nm. TiO2 nanocomposite has significant bactericidal activity in visible light (P < 0.01). Exposure of the TiO2 nanocomposite affected the cellular metabolism by altering the 1681 metabolic features (P < 0.001) culminating in poor cellular survivability. Additionally, photo-induced reactive oxygen species generation through nanocomposite disrupts the microbial cellular structure. The present study synthesized photocatalytic nanocomposite as well as unveiled the holistic cellular effect of theTiO2/CdS/ZnS nanocomposite. Additionally, the present study also indicated the potential application of TiO2/CdS/ZnS nanocomposite for sustainable environment management, therapeutics, and various industries. [ABSTRACT FROM AUTHOR]

Published
2021
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26. What should be the strategy of Wipro to position itself as one of the Top 5 IT consulting partners in the Banking sector of European region ?

Author

CHAKRABORTY, RAHUL and CHAKRABORTY, RAHUL

Abstract

“Everything is amazing right now and nobody’s happy or satisfied (LOUIS, 2014)”. If this can be asked to any of the BFSI (Banking and Financial institution) firms across Europe - “what is that one thing they are worried about at this very moment?” –they will say profitability. Average return on Equity of the BFSI firms in Europe is trading in single digit (KPMG , 2014). Economic conditions across Europe has been improving since 2011 and with a changing demand of technology focused customers, the medium and small sized BFSI firms are replacing their legacy IT systems with advanced IT systems but struggling to get the best value for investment. They are now being dependent on the IT consulting practices of different management consulting firms since selecting the best IT system is not a core competency of these banks, however to sustain in this competitive market they need best systems or systems which can produce necessary business solutions which should be quicker and reliable as well. These consultancy firms do charge higher premiums.

27. What should be the strategy of Wipro to position itself as one of the Top 5 IT consulting partners in the Banking sector of European region ?

Author

CHAKRABORTY, RAHUL and CHAKRABORTY, RAHUL

Abstract

“Everything is amazing right now and nobody’s happy or satisfied (LOUIS, 2014)”. If this can be asked to any of the BFSI (Banking and Financial institution) firms across Europe - “what is that one thing they are worried about at this very moment?” –they will say profitability. Average return on Equity of the BFSI firms in Europe is trading in single digit (KPMG , 2014). Economic conditions across Europe has been improving since 2011 and with a changing demand of technology focused customers, the medium and small sized BFSI firms are replacing their legacy IT systems with advanced IT systems but struggling to get the best value for investment. They are now being dependent on the IT consulting practices of different management consulting firms since selecting the best IT system is not a core competency of these banks, however to sustain in this competitive market they need best systems or systems which can produce necessary business solutions which should be quicker and reliable as well. These consultancy firms do charge higher premiums.

28. What should be the strategy of Wipro to position itself as one of the Top 5 IT consulting partners in the Banking sector of European region ?

Author

CHAKRABORTY, RAHUL and CHAKRABORTY, RAHUL

Abstract

“Everything is amazing right now and nobody’s happy or satisfied (LOUIS, 2014)”. If this can be asked to any of the BFSI (Banking and Financial institution) firms across Europe - “what is that one thing they are worried about at this very moment?” –they will say profitability. Average return on Equity of the BFSI firms in Europe is trading in single digit (KPMG , 2014). Economic conditions across Europe has been improving since 2011 and with a changing demand of technology focused customers, the medium and small sized BFSI firms are replacing their legacy IT systems with advanced IT systems but struggling to get the best value for investment. They are now being dependent on the IT consulting practices of different management consulting firms since selecting the best IT system is not a core competency of these banks, however to sustain in this competitive market they need best systems or systems which can produce necessary business solutions which should be quicker and reliable as well. These consultancy firms do charge higher premiums.

29. ¿COMO QUE BILINGUE?: A SOCIOLINGUISTIC AND PHENOMENOLOGICAL ANALYSIS OF SPANISH-ENGLISH BILINGUALISM IN ORANGE COUNTY

Author

De La Cruz, Rebeca, Chakraborty, Rahul, and Tsong, Yuying

Abstract

My name is Rebeca De La Cruz, and I am a President’s Scholar and University Honors student who will graduate Summa Cum Laude with a B.A. in Communicative Disorders, a B.A. in Spanish, a Minor in Linguistics, and a Certificate in Spanish-English Translation. While at CSUF, I served as a student leader in Best Buddies, Student Speech Therapists and Audiologists Nurturing Cultural Enrichment (STANCE), and Titan Catholic, and as a peer mentor through the President’s Scholars Student Association. Under the guidance of Dr. Minjung Kim, Dr. Rahul Chakraborty, and Dr. Reyes Fidalgo, I have conducted and presented research on sociolinguistics, bilingualism, and social justice at various state,national, and international conferences. I am a recipient of the Outstanding Student Award awarded by the California Speech, Language, and Hearing Association (CSHA), the“Titans in Action” Award from the Office of Student Life and Leadership and have been placed on the Dean’s List for all eight semesters. I have deepened my passion for the field of speech-language pathology through clinical volunteer work at Providence-St. Jude Medical Center, City of Hope National Medical Center, and the CSUF Speech and Hearing Clinic. After graduation, I plan to work as a freelance translator as I receive my master’s degree and become a certified bilingual speech-language pathologist.

Published
2022
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30. SWATH-MS analysis of plasma proteins among Indian HIV-1 infected patients.

Author

Barik SK, Tripathy SP, Bisht D, Singh P, Chakraborty R, Patil SA, Singh TP, Varshney D, Jena S, and Mohanty KK

Abstract

The identification and characterization of plasma proteins in drug resistant and drug sensitive in HIV-1 infected/AIDS patients were carried out using the SWATH-MS protocol. In total, 204 proteins were identified and quantified, 57 proteins were differentially expressed, out of which 25 proteins were down regulated and 32 proteins were up regulated in drug resistant patients. Six proteins such as complement C4-A, immunoglobulin heavy variable 1-2, carboxylic ester hydrolase, fibulin-1, immunoglobulin lambda constant7, secreted phosphoprotein 24 were differentially expressed in individuals with drug resistant HIV as compared to individuals with drug sensitive HIV. Gene ontology of 57 differentially expressed proteins was analysed and documented., Competing Interests: All authors declare no conflict of interest., (© 2023 Biomedical Informatics.)

Published
2023
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