Dr Shalini Awasthi, PhD
Computational Chemist
Dr Shalini Awasthi
Research Fellow
Warwick Manufacturing Group (WMG)
University of Warwick
Coventry, CV47AL, UK
Office: West Wing, 3rd Floor, International Digital Laboratory (IDL)
Tel : +44 2476524456
Email : 0522shalini@gmail.com shalini.awasthi@warwick.ac.uk ashalini@outerbanks.umaryland.edu
I am a computational chemist, mainly interested in development of state-of-the-art molecular dynamics simulation methods. I developed enhanced sampling techniques and used the methods to solve computationally challenging problems like drug binding/unbinding, catalytic mechanism in biochemical, organic and inorganic reactions, conformational sampling in proteins and RNAs.
My vision is to employ various sampling methods to understand real-world systems, encompassing biological, chemical and materials sciences. I am also interested in computer programing and machine learning.
To see my Google Scholar citations and statistics, click here.
Education and Appointment
July 2018 - present
Research Fellow
Warwick Manugacturing Group
University of Warwick, Coventry, UK
Line Manager: Dr Dhammika Widanalage
Project Head: Dr Andrew McGordon, Dr James Marco
June 2017 - Jan 2018
Postdoctoral Fellow
Department of Pharmaceutical Sciences,
University of Maryland, Baltimore, USA
Advisor: Prof. Alexander D. MacKerell, Jr.
May 2015 Visiting Postgrdaduate Student
Statistical and Biological Physics,
School of Advanced Studies (SISSA), Tieste, Italy
Advisor: Prof. Alessandro Laio
Dec 2011 - May 2017 Ph.D., Computational Chemistry
Department of Chemistry,
Indian Institute of Technology Kanpur, India
Advisor: Prof. Nisanth N Nair
July 2011 - Dec 2011 Research Assistant
Department of Chemistry,
Indian Institute of Technology Kanpur, India
July 2009 - July 2011 M.Sc., Chemistry
University of Lucknow, India
Project Advisor : Prof. Anil Mishra
July 2006 - July 2009 B.Sc., Chemistry-Botany
University of Lucknow, India