Researcher interests: Understanding fundamental questions in medicinal chemistry using different computational methods. Simulating enzyme catalysis and protein action by means of solving reaction mechanisms, revealing the structure-function correlations and identifying the important interactions between the enzymes and their substrates in order to find solutions for enzymatic failures caused by genetic modifications.
FACULTY / SCHOOL: School of Medicine - IMRIC
DEPARTMENT: School of Pharmacy- Institute for Drug Research
Selected Publications
mechanism and kinetics of volatile organic sulfur compounds formation and their sulphur isotopes imprint (2019)|
29th International Meeting on Organic Geochemistry|
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sulfur isotopic composition of gas phase organic sulfur compounds provides insights into the thermal maturation of organic rich rocks (2019)|
Geochimica et Cosmochimica Acta|
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raw data for sulfur isotopic composition of gas phase organic sulfur compounds provides insights into the thermal maturation of organic rich rocks to be published in geochimica et cosmochimica acta (2019)|
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assessing the performance of ab initio classical valence bond methods for hydrogen transfer reactions (2017)|
Computational and Theoretical Chemistry|
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empirical valence bond simulations of biological systems (2017)|
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hu 446 and hu 465 derivatives of the non psychoactive cannabinoid cannabidiol decrease the activation of encephalitogenic t cells (2016)|
Chemical Biology & Drug Design|
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cb2 cannabinoid receptor agonist enantiomers hu 433 and hu 308 an inverse relationship between binding affinity and biological potency (2015)|
Proceedings of the National Academy of Sciences of the United States of America|
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valence bond and enzyme catalysis a time to break down and a time to build up (2015)|
Chemistry: A European Journal|
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challenges within the linear response approximation when studying enzyme catalysis and effects of mutations (2015)|
Journal of Chemical Theory and Computation|
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how valence bond theory can help you understand your bio chemical reaction (2015)|
Chemical Society Reviews|
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