"We Did Some DFT Too"
Research Group of Pankaz K. Sharma
(Department of Chemistry, Cotton University, Guwahati, India)
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We are a small group, working in the general area of Applied Theoretical Chemistry, and with a focus/interest on non-covalent interactions, excited state chemistry, donor-acceptor and bowl-shaped molecules, and bio-inorganic chemistry of metalloenzymes.
Rohan Sharma and Pankaz K. Sharma
Rohan Sharma and Pankaz K. Sharma
Our recent paper in ChemPhysChem
Our recent paper in ChemPhysChem
Our recent paper in the International Journal of Quantum Chemistry
Our recent paper in the International Journal of Quantum Chemistry
This is our recent collaborative work with an experimental group, published in Nanoscale
This is our recent collaborative work with an experimental group, published in Nanoscale
We are interested in serious, dedicated research students. Being detailed oriented science workers, we tread slowly and carefully. We are our worst critics; we try to do our work in a way and at a pace that minimize errors. If interested, drop an email at pankaz.sharma@gmail.com
Below you will find some research details of Pankaz Sharma
Some of the research publications of Pankaz K. Sharma
Assessment of Charge Transfer Energies of Noncovalently Bounded Ar-TCNE Complexes Using Range-separated Density Functionals and Double Hybrid Density Functionals. Rohan Sharma, Chayanika Kashyap, Trishna Kalita and Pankaz K. Sharma, ChemPhysChem, 2024 https://doi.org/10.1002/cphc.202400784.
Computational Study of Noncovalent Interactions on Addition of Small Molecule Units with Benzenoid Aromatic Rings. Rohan Sharma, Chayanika Kashyap, Drishti Baruah, Ilakshi Baruah and Pankaz K. Sharma, Int. J. Quant. Chem., 2024, 124, e27466 https://doi.org/10.1002/qua.27466
Novel 2-mercaptobenzothiazole and 2-mercaptobenzimidazole Derived Novel Ag16 and Ag18 Nanoclusters: Synthesis and Optical Properties. Bedanta Borah, Rohan Sharma, Pankaz K. Sharma and Apurba Kr. Barman, Nanoscale, 2024, 16, 14844-14852 https://doi.org/10.1039/D4NR01606H
Subtle Chemical Changes Cross the Boundary between Agonist and Antagonist: New A3 Adenosine Receptor Homology Models and Structural Network Analysis Can Predict This Boundary. Yoonji Lee, Xiyan Hou, Jin Hee Lee, Akshata Nayak, Varughese Alexander, Pankaz K. Sharma, Hyerim Chang, Khai Phan, Zhan-Guo Gao, Kenneth A. Jacobson, Sun Choi and Lak Shin Jeong, J. Med. Chem., 2021, 64,12525–12536 https://doi.org/10.1021/acs.jmedchem.1c00239
Mutations Decouple Proton Transfer from Phosphate Cleavage in the dUTPase Catalytic Reaction. Anna Lopata, Pablo G. Jambrina, Pankaz K. Sharma, Bernard R. Brooks, Judit Toth, Beata G. Vertessy, and Edina Rosta; ACS Catal., 2015, 5, 3225–3237. https://doi.org/10.1021/cs502087f
Why Nature Really Chose Phosphate. Shina C. L. Kamerlin, Pa K. Sharma, Ram B. Prasad, and Arieh Warshel (Review article) Quart. Rev. Biophys., 2013, 46, 1-132. https://doi.org/10.1017/S0033583512000157
A New Paradigm for Electrostatic Catalysis of Radical Reactions in Vitamin B12 Enzymes. Pankaz K. Sharma, Zhen T. Chu, Mats H. M. Olsson and Arieh Warshel, Proc. Natl. Acad. Sci., USA, 2007, 104, 9661-9666. https://doi.org/10.1073/pnas.0702238104
Electrostatic Contributions to Binding of Transition State Analogues can be Very Different from the Corresponding Contributions to Catalysis: Phenolates Binding to the Oxyanion Hole of Ketosteroid Isomerase.Arieh Warshel, Pankaz K. Sharma, Zhen T. Chuand Johan Åqvist; Biochemistry, 2007, 46, 1466-1476. https://doi.org/10.1021/bi061752u
Modeling Electrostatic Effects in Proteins. Arieh Warshel, Pankaz K. Sharma, Mitsunori Kato and William W. Parson, Biochim. Biophys. Acta, 2006, 1764, 1647–1676. https://doi.org/10.1016/j.bbapap.2006.08.007
Electrostatic Basis for Enzyme Catalysis. Arieh Warshel, Pankaz K .Sharma, Mitsunori Kato, Yun Xiang, Hanbin Liu, and Mats H. M. Olsson, Chem. Rev., 2006, 106, 3210-3235. https://doi.org/10.1021/cr0503106
Porphyrin Traps Own Terminator! Concerted and Stepwise Porphyrin Degradation Mechanisms Induced by Heme-Oxygenase and Cytochrome P450. Pankaz K. Sharma, Rouslan Kevorkiants, Samuël P. de Visser, Devesh Kumar and Sason Shaik, Angew. Chem. Int. Ed., 2004, 43, 1129 – 1132. https://doi.org/10.1002/anie.200352943
Can a Single Oxidant with Two Spin States Masquerade as Two Different Oxidants? A Study of the Sulfoxidation Mechanism by Cytochrome P450. Pankaz K. Sharma, Samuël P. de Visser and Sason Shaik, J. Am. Chem. Soc., 2003, 125, 8698-8699. https://doi.org/10.1021/ja035135u
Is the Ruthenium Analog of Compound I of Cytochrome P450 an Efficient Oxidant? A Theoretical Investigation of the Methane Hydroxylation Reaction. Pankaz K. Sharma, Samuël P. de Visser, François Ogliaro, and Sason Shaik, J. Am. Chem. Soc., 2003, 125, 2291-2300. https://doi.org/10.1021/ja0282487
What Factors Affect the Regioselectivity of Oxidation by Cytochrome P450? A DFT Study of Allylic Hydroxylation and Double Bond Epoxidation in a Model Reaction. Samuël P. de Visser, François Ogliaro, Pankaz K. Sharma and Sason Shaik, J. Am. Chem. Soc., 2002, 124, 11809-11826. https://doi.org/10.1021/ja026872d
Hydrogen Bonding Modulates the Selectivity of Enzymatic oxidation by P450: Chameleon Oxidant Behavior by Compound I. Samuël P de Visser, François Ogliaro, Pankaz K. Sharma and Sason Shaik, Angew. Chem. Int. Ed., 2002, 41, 1947-1951. https://doi.org/10.1002/1521-3773
Searching for the Second Oxidant in the Catalytic Cycle of Cytochrome P450: A Theoretical Investigation of the Iron(III)-Hydroperoxo Species and its Epoxidation Pathways. François Ogliaro, Sam P. de Visser, Shimrit Cohen, Pankaz K. Sharma and Sason Shaik, J. Am. Chem. Soc., 2002, 124, 2806-2817. https://doi.org/10.1021/ja0171963
Ketosteroid Isomerase Provides Further Support for the Idea that Enzymes Work by Electrostatic Preorganization. Shina C. L. Kamerlin, Pankaz K. Sharma, Zhen T. Chu and Arieh Warshel; Proc. Natl. Acad. Sci. USA, 2010, 107, 4075-4080. https://doi.org/10.1073/pnas.0914579107
Electrostatic Basis for the Unidirectionality of the Primary Proton Transfer in Cytochrome c Oxidase. Andrei V. Pisliakov, Pankaz K. Sharma, Zhen T. Chu, Maciej Haranczyk and Arieh Warshel; Proc. Natl. Acad. Sci. USA, 2008, 105, 7726-7731. https://doi.org/10.1073/pnas.0800580105
Rohan's recent Best Poster Award
Rohan's recent Best Poster Award
His contact email: rohan.cotton90@gmail.com
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