Curriculum Vitae

For a full version of my CV, click here.
To see my Google Scholar citations and statistics, click here.

Jump to: Education · Awards · Teaching · Skills · Conferences· Publications


Education and Appointments

June 2017 - Present

Postdoctoral Fellow
Department of Pharmaceutical Sciences
University of Maryland, Baltimore
Advisor: Dr. Alexander D. MacKerell, Jr.

Dec 2011 - 2017

Ph.D., Computational Chemistry
Indian Institute of Technology Kanpur, India
Advisor: Dr. 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

July 2006 - July 2009

B.Sc., Chemistry-Botany
University of Lucknow, India



Awards and Honors



May, 2016

Best Poster Prize in CPMD--2016 meeting, University of Chicago

May, 2016

Travel award by Department of Biotechnology (DBT), India

May 2015

Post--Graduate Research Fellowship by SISSA, Italy

2013-2016

Senior Research Fellowship (SRF) by Council of Scientific and Industrial Research (CSIR), India

2011-2013

Junior Research Fellowship (JRF) by Council of Scientific and Industrial Research (CSIR), India

Feb, 2011

Graduate Aptitude Test in Engineering (GATE)

2011

McMohan Gold Medal, Department of Chemistry, University of Lucknow, Uttar Pradesh,India

2011

R. R. Khanna Gold Medal, Department of Chemistry, University of Lucknow, Uttar Pradesh,India

Teaching Experience

Jan 2016 - April 2016

Teaching Assistant
CHM 102 Basic Physical Chemistry
Indian Institite of Technology Kanpur, India

Jan 2015 - April 2015

Teaching Assistant
CHM 102 Basic Physical Chemistry
Indian Institite of Technology Kanpur, India

Jan 2014 - April 2014

Teaching Assistant
CHM 102 Basic Physical Chemistry
Indian Institite of Technology Kanpur, India

Jan 2013 - April 2013

Teaching Assistant
CHM 222
Indian Institite of Technology Kanpur, India

Skills

Methods

Molecular Dynamics Simulation, Metadynamics Simulation, Periodic DFT Calculation, QM/MM Methods

Packages

CPMD, GROMOS, AMBER, PLUMED, Gaussian, GROMACS, CHARMM, OpenMM

Code Development

CPMD

Programming languages

Fortran, MPI, Python

Markup languages

HTML, LaTeX

Graphical/Visualization Softwares

VMD, Molden, Xmgrace, Xfig, OpenDX, Gnuplot



Oral/Poster Presentation in Conference/Workshop

  1. Car--Parrinello Molecular Dynamics 2016 (CPMD-2016), University of Chicago, Chicago, May 2016

  2. XXVII IUPAP Conference on Computational Physics (CCP2015), Indian Institue of Technology (IIT), Guwahati, December 2015

  3. RSC-IIT Kanpur Symposium in Chemical Sciences, Indian Institute of Technology (IIT), Kanpur, November 2015

  4. Intel High Performance Computing Workshop, Indian Institue of Technology (IIT), Kanpur, August 2015

  5. Dynamics of Complex Chemical and Biological Systems (DCCBS), Indian Institute of Technology, Kanpur, February 2014

  6. Recent Advances in Modeling Rare Events (RARE), Alleppey, Kerala, June 2014

  7. Current Trends in Theoretical Chemistry (CTTC), Bhabha Atomic Research Centre (BARC), Mumbai, September 2013

  8. National Seminar on Supramolecular and Organometallic Chemistry, University of Lucknow, Lucknow, March 2011



Publications

  1. "Exploring High Dimensional Free Energy Landscapes: Temperature Accelerated Sliced Sampling", Shalini Awasthi and Nisanth N. Nair, J. Chem. Phys. 2017, 146, 094108 . [Full Paper]

  2. "Sampling Free Energy Surfaces as Slices by Combining Umbrella Sampling and Metadynamics", Shalini Awasthi, Venakt Kapil and Nisanth N. Nair, J. Comput. Chem 2016 37, 1413. [Full Paper]

  3. "Mechanism of Aztreonam Hydrolysis Catalyzed by Class C beta-Lactamase: A Temperature Accelerated Sliced Sampling Study", Shalini Awasthi, Shalini Gupta, Ravi Tripathi and Nisanth N. Nair, manuscript under preparation .

  4. "Study of Meropenem Antibiotic Binding with New Delhi Metallo beta-Lactamase", Shalini Awasthi, Anjibabu K. and Nisanth N. Nair manuscript under preparation.

  5. Pyrophosphate release pathway in a sugar nucleotidyltransferase - GlmU. Neha Vithani, Pravin Kumar Ankush Jagtap, Sunil Kumar Verma 1, Ravi Tripathi, Shalini Awasthi, Nisanth N. Nair and Balaji Prakash manuscript under preparation