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PUBLICATIONS

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  1. Abhishek Thakur, Gaurav Sharma, Vishnu Nayak Badavath, Venkatesan Jayaprakash, Kenneth M. Merz Jr, Galia Blum, and Orlando Acevedo. Primer for Designing Main Protease (Mpro) Inhibitors of SARS-CoV-2. J. Phys. Chem. Lett. 13.25 (2022): 5776-5786.

  2. Gaurav Sharma and Kenneth M. Merz. Molecular Dynamics Simulation of Zinc Transport Through Zinc Transporter YiiP. J. Chem. Theory Comput.. 2021;18:2556-68.

  3. Gaurav Sharma, and Kenneth M. Merz. Computational Insights into Ni2+ ion Transport Mechanism Through UreG Accessory Protein in Urease. To be submitted.

  4. Gaurav Sharma and Kenneth M. Merz. Formation of the Metal-Binding Core of the ZRT/IRT-like Protein (ZIP) Family Zinc Transporter. Biochemistry. 2021;60:2727-38.

  5. Gaurav Sharma, Lin Frank Song, and Kenneth M. Merz. Effect of an Inhibitor on the ACE2-Receptor Binding Domain of SARS-CoV-2. J. Chem. Inf. Model. Accepted.

  6. Aritra Das, Ashwini Danao, Shubhojit Banerjee, Anthony RM Raj, Gaurav Sharma, Rajeev Prabhakar, Varadharajan Srinivasan, Vaidhyanathan Ramamurthy, Pratik Sen. Dynamics of Anthracene Excimer Formation within a Water-soluble Nanocavity at Room Temperature. J. Am. Chem. Soc. 2021;143.4:2025-2036.

  7. Gaurav Sharma, Vindi M. Jayasinghe‐Arachchig, Qiaoyu Hu, Rajeev Prabhakar. The Effect of Chemically Distinct Substrates on the Mechanism and Reactivity of a Highly Promiscuous Metallohydrolase. ACS Catalysis. 2020;10.6:3684-96.

  8. Qiaoyu Hu, Vindi M. Jayasinghe‐Arachchige, Gaurav Sharma, Leonardo F. Serafim, Thomas J. Paul, and Rajeev Prabhakar. Computational Insights into the Mechanisms of Metallohydrolases and their Synthetic Analogues. WIREs Computational Molecular Science. (2020);10.4 e1466.

  9. Samuel Juliano, Leonardo Serafim, Searle Duay, Maria Heredia Chavez, Gaurav Sharma, Mary Rooney, Fatih Comert, Andrei Radulescu, Myriam Cotton, Mihaela Mihailescu, Eric May, Alexander Greenwood, Rajeev Prabhakar, Alfredo Angeles-Boza. A Potent Host Defense Peptide Triggers DNA Damage and is Active against Multi-Drug Resistant Gram-Negative Pathogens. Chemical Science. ACS Infect. Dis. 2020;6:1250-63.

  10. Anthony Raj, Gaurav Sharma, Rajeev Prabhakar, and Vaidhyanathan Ramamurthy. Room Temperature Phosphorescence from Encapsulated Pyrene Induced by Xenon. Journal of Physical Chemistry A. 2019;123:9123-31.

  11. Anthony Raj, Gaurav Sharma, Rajeev Prabhakar, and Vaidhyanathan Ramamurthy. Space Constrained Stereoselective Geometric Isomerization of 1,2-diphenylcyclopropane and Stilbenes in an Aqueous Medium. Organic Letters. 2019;21:5243-5247. 

  12. Arita Das, Gaurav Sharma, Naresh Kamatham, Prateek Sen, Rajeev Prabhakar, and  Vaidhyanathan Ramamurthy. Ultrafast Solvation Dynamics Reveal that Octa Acid Capsule’s Interior Dryness Depends on the Guest. The Journal of Physical Chemistry A. 2019;123:5928-36.

  13. Christopher J. Otolski, Anthony Raj, Gaurav Sharma, Rajeev Prabhakar, Vaidhyanathan Ramamurthy, and Christopher G. Elles. Ultrafast trans→cis Photoisomerization Dynamics of Alkyl-Substituted Stilbene Derivatives in a Supramolecular Cavitand. The Journal of Physical Chemistry B. 2019;12:5061-5071

  14. Gaurav Sharma, Qiaoyu Hu, Vindi M. Jayasinghe-Arachchige, Thomas J. Paul, Gerhard Schenk, and Rajeev Prabhakar. Investigating Coordination Flexibility of Glycerophosphodiesterase (GpdQ) Through Interactions with Mono-, Di-, and Triphosphoester (NPP, BNPP, GPE, and Paraoxon) Substrates. Physical Chemistry Chemical Physics. 2019;21(10):5499-509.

  15. Vindi M. Jayasinghe-Arachchige, Jayasinghe‐Arachchige, Qiaoyu Hu, Gaurav Sharma, Thomas J. Paul, Marcus Lundberg, David Quinonero, and Rajeev Prabhakar. Hydrolysis of Chemically Distinct Sites of Human Serum Albumin by Polyoxometalate: A Hybrid QM/MM (ONIOM) Study. Journal of Computational Chemistry. 2019;40(1):51-61.

  16. Serley S. Duay, Gaurav Sharma, Rajeev Prabhakar, Alfredo Angeles-Boza, and Eric R. May. Molecular Dynamics Investigation into the Effect of Zinc (II) on the Structure and Membrane Interactions of the Antimicrobial Peptide Clavanin A. The Journal of Physical Chemistry B. 2019;123(15):3163-76.

  17. Tingting Zhang, Gaurav Sharma, Thomas J. Paul, Zacharry Hoffmann, and Rajeev Prabhakar. Effects of Ligand Environment in Zr (IV) Assisted Peptide Hydrolysis. Journal of Chemical Information and Modeling. 2017;57(5):1079-88.

  18. Amir Aliyan, Thomas J. Paul, Bo Jiang, Christopher Pennington, Gaurav Sharma, Rajeev Prabhakar, and Angel Marti. Photochemical Identification of Molecular Binding Sites on the Surface of Amyloid-β Fibrillar Aggregates. Chem. 2017;3(5):898-912.

  19. Mohammad Tootoonchi, Gaurav Sharma, Johnathan Calles, Rajeev Prabhakar, and Angel E. Kaifer. Cooperative self‐assembly of a quaternary complex formed by two cucurbit[7]uril hosts, cyclobis (paraquat‐p‐phenylene), and a “designer” guest. Angewandte Chemie International Edition. 2016;55(38):11507-11.

  20. Thomas J. Paul, Argaya Barman, Mehmet Ozbil, Ram P. Bora, Tingting Zhang, Gaurav Sharma, Zacharry Hoffman, and Rajeev Prabhakar. Mechanisms of Peptide Hydrolysis by Aspartyl and Metalloproteases. Physical Chemistry Chemical Physics. 2016;18(36):24790-801.

  21. Gaurav Sharma, and Vishnu Dutt Sharma. Mycobacterium lepromatosis lepromatous Leprosy in US Citizen who Traveled to Disease-Endemic Areas. Emerging Infectious Diseases. 2019;25(2):389.

  22. Gaurav Sharma, Anjali Tara, and Vishnu Dutt Sharma. Advances in Monolithic Silica Columns for High-Performance Liquid Chromatography. Journal of Analytical Science and Technology. 2017;8(1):16.

  23. Gaurav Sharma, and James C. Bigelow. Retained Foreign Bodies: A Serious Threat in the Indian Operation Room. Annals of Medical and Health Sciences Research. 2014;4(1):30-7.

  24. Gaurav Sharma. Burn Injury Caused by Laptop Computers. Annals of Medical and Health Sciences Research. 2013;3(1a):31-2.

  25. Pranay Wal, Ankita Wal, Gaurav Sharma, and Awani Rai. Biological Activities of Lupeol. Systemic Review of Pharmacy. 2011;2: 96.

  26. Ankita Wal, Pranay Wal, Shivam Gupta, Gaurav Sharma, and Awani Rai. Pharmacovigilance of herbal products in India. Journal of Young Pharmacists. 2011;3(3):256-8.

  27. Gaurav Sharma, Swapnil Awasthi, Anuj Dixit, and Garima Sharma. Patient Safety Risk Assessment and Risk Management: A review on Indian hospitals. Chronicles of Young Scientists. 2011;2(4):186.

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PUBLICATIONS UNDER PREPARATION

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  1. Vindi M. Jayasinghe‐Arachchige, Gaurav Sharma, Qiaoyu Hu, Gihan Ozen, and Rajeev Prabhakar. Understanding the Reaction Mechanism of Phosphoester Hydrolysis Using Bioinspired Synthetic Analogues. Organic Letters. (2019)

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