Dr Shalini Awasthi, PhD

Computational Chemist

Dr Shalini Awasthi

Research Scientist ll

Eli Lilly and Company

Email : 0522shalini@gmail.com 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

Dec 2021 - Present

Research Scientist ll

Eli Lilly and Company

Sept 2021 - Nov 2021

Senior Scientist l

Schrodinger/ D. E. Shaw

Hyderabad, India

India Manager: Dr Madhavi Sastri

USA Manager: Dr Sayan Mondal

-Computational chemist in drug discovery group

-Study the antibacterial activity of nanomaterials at the atomistic level.

-Involved in free energy calculations using free energy perturbation methods

-Force field parametrization for drug like molecules


Aug 2018 - Feb 2021

Research Fellow

Warwick Manugacturing Group

University of Warwick, Coventry, UK

Line Manager: Dr Dhammika Widanalage

Project Head: Dr James Marco


-Study chemical reactions taking place during charging, discharging, and aging of batteries at atomistic level and data analysis in collaboration with industrial partners like Williams Advanced Engineering, Delta Motorsport, Williamblythe, CPI, AGM batteries.

-Use of Machine Learning to predict the redox potential of additives used in electrolytes.

-Study the antibacterial activity of nanomaterials at the atomistic level.

April 2017 - Jan 2018

Postdoctoral Fellow

Department of Pharmaceutical Sciences,

University of Maryland, Baltimore, USA

Advisor: Prof. Alexander D. MacKerell, Jr.


Studying the effect of Mg ion on folding of RNA using the combination of enhanced sampling techniques, force-field development, and structure based drug designing using SILCS.

May 2015 Visiting Postgrdaduate Student

Statistical and Biological Physics,

School of Advanced Studies (SISSA), Tieste, Italy

Advisor: Prof. Alessandro Laio


Developing bias exchange metadynamics in the framework of QM/MM to study biochemical reactions.

Jan 2012 - May 2017 Ph.D., Computational Chemistry

Department of Chemistry,

Indian Institute of Technology Kanpur, India

Advisor: Prof. Nisanth N Nair


Developing enhanced sampling techniques and use those techniques for studying various biochemical reactions in QM/MM framework, configurational sampling of proteins at MM level, and various organic /inorganic reactions at QM level.

Thesis Title: Efficient Exploration of High Dimensional Free Energy Landscapes: Novel Methods and Applications

July 2011 - Dec 2011 Research Assistant

Department of Chemistry,

Indian Institute of Technology Kanpur, India

Advisor: Prof. Nisanth N Nair


Studying catalytic reactions of Sulphite Oxidase enzyme using metadynamics at atomistic level in QM/MM framework.

Study "On-Water" Reactions.

July 2009 - July 2011 M.Sc., Chemistry

University of Lucknow, India

Project Advisor : Prof. Anil Mishra


Cardio-Vascular Diseases: Prevention and Cure

July 2006 - July 2009 B.Sc., Chemistry-Biology

University of Lucknow, India