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