NDLI: Description of Research Projects of Faculty involved in the NSF REU Program

Please wait, while we are loading the content...

Description of Research Projects of Faculty involved in the NSF REU Program

Content Provider	Semantic Scholar
Author	Cleary, Patricia Anne
Copyright Year	2015
Abstract	Sudeep Bhattacharyay (Chemistry) To Develope a Computational Inhibitor Screening Method for Quinone Reductases Quinone reductases (QRs) are cytosolic enzymes that are targets for anti-cancer and antimalarial drug development. QRs catalyze two-electron reduction of quinones to hydroquinones using a flavin adenosine dinucleotide cofactor. The redox chemistry involves hydride transfer reactions between a substrate/cosubstrate and the flavin ring of the cofactor via a classic one-site ‘ping-pong’ mechanism. This mechanism is unusual; the active-site appears to possess an oscillatory molecular recognition features (towards substrates/co-substrates) as it passes through its oxidative and reductive cycles. During a particular redox half-cycle, the observed changes in active-site properties (both in terms of geometric and dynamic) originate due to the charge separations between flavin ring atoms and the active-site. The redox state of the flavin and the resulting active-site changes are the primary determinants of molecular recognition. Therefore, a reliable model of selective inhibitor screening would require a precise determination of the QR-inhibitor interaction energies and the characterization of protein dynamics in the binding process. In the proposed study, a theoretical model of inhibition will be developed using mixed quantum/classical simulation. The study could provide accurate energetics for inhibitor binding and therefore, a reliable and faster computational inhibitor screening technique for this very important family of enzymes.
File Format	PDF HTM / HTML
Alternate Webpage(s)	https://www.uwec.edu/academics/college-arts-sciences/departments-programs/chemistry/explore-opportunities/research-experiences-for-undergraduates/upload/NSF-REU-2016-faculty-projects.pdf
Language	English
Access Restriction	Open
Content Type	Text
Resource Type	Article

Central Library (ISO-9001:2015 Certified)
Indian Institute of Technology Kharagpur
Kharagpur, West Bengal, India | PIN - 721302

See location in the Map
03222 282435
Mail: support@ndl.gov.in

Sl.	Authority	Responsibilities	Communication Details
1	Ministry of Education (GoI), Department of Higher Education	Sanctioning Authority	https://www.education.gov.in/ict-initiatives
2	Indian Institute of Technology Kharagpur	Host Institute of the Project: The host institute of the project is responsible for providing infrastructure support and hosting the project	https://www.iitkgp.ac.in
3	National Digital Library of India Office, Indian Institute of Technology Kharagpur	The administrative and infrastructural headquarters of the project	Dr. B. Sutradhar bsutra@ndl.gov.in
4	Project PI / Joint PI	Principal Investigator and Joint Principal Investigators of the project	Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon
5	Website/Portal (Helpdesk)	Queries regarding NDLI and its services	support@ndl.gov.in
6	Contents and Copyright Issues	Queries related to content curation and copyright issues	content@ndl.gov.in
7	National Digital Library of India Club (NDLI Club)	Queries related to NDLI Club formation, support, user awareness program, seminar/symposium, collaboration, social media, promotion, and outreach	clubsupport@ndl.gov.in
8	Digital Preservation Centre (DPC)	Assistance with digitizing and archiving copyright-free printed books	dpc@ndl.gov.in
9	IDR Setup or Support	Queries related to establishment and support of Institutional Digital Repository (IDR) and IDR workshops	idr@ndl.gov.in