Group Members

Current Group Members

Ph.D Students

• Abhinav Gupta
   
  
  • Date of Joining: December, 2016
  • Research Work: Improving the Exploration of High Dimensional Free Energy Surfaces using Sliced Sampling Approaches
  • Academic Background:
    
    • DST INSPIRE (2017)
    • M.Sc. Chemistry: VIT, Vellore (2015)
    • B.Sc. Chemistry: Kirori Mal College, University of Delhi, Delhi (2013)

  • Email Id : abhigpt[at]iitk.ac.in

• Shivani Verma
   
  
  • Date of Joining: July, 2017
  • Research Work: Free Energy calculations using enhanced sampling techniques and alchemical methods
  • Academic Background:
    
    • DST INSPIRE (2017)
    • M.Sc. Chemistry: IIT Mandi, HP (2017)
    • B.Sc. Chemistry: B.Sc. H.N.B. (Garhwal) University, Dehradun (2015)

  • Email Id : shivaniv[at]iitk.ac.in

• Ramsha Javed
   
  
  • Date of Joining: December, 2017
  • Research Work: Developement of new techniques for sampling reaction pathways
  • Academic Background:
    
    • GATE (2017)
    • M.Sc. Physics: University of Allahabad, Allahabad (2017)
    • B.Sc. Physics: University of Allahabad, Allahabad (2015)

  • Email Id : ramsha[at]iitk.ac.in

• Vaishali Thakkur
   
  
  • Date of Joining: July, 2018
  • Research Work: Hybrid QM/MM Molecular Dynamics: Applications in Drug-Design & Method Developments
  • Academic Background:
    
    • GATE (2018)
    • M.Sc.: Chemistry: IIT Delhi (2017)
    • B.Sc.: Kirori Mal College, University of Delhi (2014)

  • Email Id : vthakkur[at]iitk.ac.in

• Shitanshu Bajpai
   
  
  • Date of Joining: July, 2019
  • Research Work: Enhancing conformational space sampling using global tempering and temperature accelerated techniques: Novel methods and Application
  • Academic Background:
    
    • GATE (2019)
    • M.Sc. Physics: Govt. Model Science College, Jabalpur (2015)
    • B.Sc. Physics/Mathematics/Chemistry: Govt. Model Science College, Jabalpur (2013)

  • Email Id : shitansh[at]iitk.ac.in

• Ritama Kar
   
  
  • Date of Joining: December, 2019
  • Research Work: Development and Applications of Hybrid Functional Based Ab Initio Molecular Dynamics Simulations
  • Academic Background:
    
    • CSIR-NET (2019)
    • M.Sc. University of Calcutta, Kolkata (2019)
    • B.Sc. Bethune College, Kolkata (2017)

  • Email Id : kritamaa[at]iitk.ac.in

• Sameer Saurav
   
  
  • Date of Joining: December, 2021
  • Research Work: Host-Guest Binding Free Energies from Temperature Accelerated Sliced Sampling Simulations
  • Academic Background:
    • GATE (2014), CSIR-NET (2014)
    • B.S.-M.S. IISER-Kolkata (2014)

  • Email Id : sameers21[at]iitk.ac.in

• Jagori Sarkar
   
  
  • Date of Joining: July, 2023
  • Research Work: A Computational Study of Antimalarial Inhibitors Targeting Serine Hydroxymethyl Transferase (SHMT)
  • Academic Background:
    • GATE (2022)
    • M.Sc. University of Hyderabad, Hyderabad (2022)
    • B.Sc. Lady Brabourne College, Kolkata (2019)

  • Email Id : jagoris23[at]iitk.ac.in

• Sanyam Chetri
   
  
  • Date of Joining: July, 2023
  • Research Work: Development of inhibitior for beta-lactamase Enzymes
  • Academic Background:
    
    • GATE (2022)
    • M.Sc. IIT Mandi, Himachal Pradesh (2022)
    • B.Sc. Doon University, Dehradun, Uttarakhand (2020)

  • Email Id : sanyamc23[at]iitk.ac.in

Master Students

• Bhoomika Sangwan
   
  
  • Date of Joining: July, 2023 (Jointly with Prof. Sai Pydi, BSBE)
  • Research Work: GPCRs Drug-discovery
  • Academic Background:
    
    • GATE (2023)
    • B. Tech: Maharshi Dayanand University, Rohtak, Haryana (2023)

  • Email Id : bhoomikas23[at]iitk.ac.in

Post Docs

• Dr. Pushyaraga P V
   
  
  • Date of Joining: March, 2024 (Jointly with Prof. Sai Pydi, BSBE)
  • Research Work: GPCRs Drug-discovery
  • Academic Background:
    
    • Ph.D. NIT Karnataka (2023)
    • M.Sc. NIT Karnataka (2017)
    • B.Sc. MG University, Kottayam, Kerala (2015)

  • Email Id : pushyaraga[at]iitk.ac.in

Past Group Members

Ph.D Students

• Tushar K. Ghosh
  
  PhD Thesis Title: Ab Initio Molecular Dynamics Simulation of Catalytic Reactions by Rh/Al₂O₃ and Rh/TaON: Water Splitting and CO Oxidation
  Year Joined: July, 2009
  Year Completed: December, 2014
  Current Address: Post Doctoral Fellow in the group of Prof. Hannes Jonsson, Physical Sciences and Science Institute, University of Iceland, Iceland
  

• Ravi Tripathi
  
  PhD Thesis Title: Molecualr Mechanism of Antibiotic Resistance By Class-C and New Delhi Metallo β-Lactamases: A QM/MM Molecular Dynamics Study
  Year Joined: July, 2009
  Year Completed: February, 2015
  Current Address: Post Doctoral Fellow at the group of Prof. Dominik Marx, Lehrstuhl fuer Theoretical Chemistry, Ruhr-University Bochum, Germany
  

• Venkataramana Imandi
  
  PhD Thesis Title: Investigation of Mechanism and Kinetics of the Wacker Oxidation using ab Initio Molecular Dynamics
  Year Joined: July, 2010
  Year Completed: November, 2015
  Current Address: Post Doctoral Fellow at IIT Madras, Chennai, India
  

• Sudhir Kumar Sahoo
  
  PhD Thesis Title: Development of CPMD/GULP QM/MM Interface for Modeling Solids
  Year Joined: July, 2010
  Year Completed: January, 2017
  Current Address: Assistant Professor, Department of Chemistry, IIT Dharwad
  

• Shalini Awasthi
  
  PhD Thesis Title: Exploring High Dimensional Free Energy Surfaces: Novel Methods and Applications
  Year Joined: December, 2011
  Year Completed: December, 2017
  Current Address: Scientist, Eli Lilly and company, Bangalore, India
  

• Sooraj K.
  
  PhD Thesis Title: Density Functional Theory and Microkinetic Modeling of Chemical Reactions with Applications to Aerospace Industry, Biofuel Production and Synthetic Organic Chemistry
  Year Joined: July, 2011
  Year Completed: February, 2017
  Current Address: Assistant Professor, Department of Chemistry, IIT Madras
  

• Neha Vithani
  
  PhD Thesis Title: A QM/MM Molecular Dynamics Study of Enzymatic Reactions in Hydrophobic Amino-acid Substituted GTPases and Sugar Nucleotidyltransferases
  Year Joined: July, 2012
  Year Completed: June, 2018
  Current Address: Post Doctoral Fellow at the group of Prof. Gregory R. Bowman, Washington University in St. Louis, USA
  

• Chandan Kumar Das
  
  PhD Thesis Title: Elucidating the Catalytic Mechanism of B-Lactamase and Telomerase: A QM/MM Molecular Dynamics Study
  Year Joined: July, 2012
  Year Completed: October, 2018
  Current Address: Post Doctoral Fellow at the group of Prof. Maria Fyta, Computational Biotechnology, RWTH Aachen University, Germany
  

• Sagarmoy Mandal
  
  PhD Thesis Title: Ab Initio Molecular Dynamics with Hybrid Density Functionals: Implementation and Application
  Year Joined: July, 2014
  Year Completed: November, 2020
  Current Address: Post Doctoral Fellow at Purdue University, Indiana, USA
  

• Kapakayala Anji Babu
  
  PhD Thesis Title: Boosting the Conformational Sampling of Biomolecular Systems: Novel Hydrid Local and Global Enhanced Sampling Approaches
  Year Joined: December, 2015
  Year Completed: September, 2022
  Current Address: Scientist, Senior Solutions Architect at Schrodinger, India
  

• Rahul Verma
  
  PhD Thesis Title: Modelling of Catalytic Reactions over Zeolites
  Year Joined: July, 2016
  Year Completed: August, 2023
  Current Address: Post Doctoral Fellow at North Carolina State University, USA
  

Post Docs.

• Dr. Paramita Ghosh
  
  Year: 2020-2023
  Project Work: Development of AMDKIIT, an Ab Initio Molecular Dynamics Software
  Current Address: CDAC, Pune
  

• Dr. Sudhir Kumar Sahoo
  
  Year: 2022
  Project Work: Development of AMDKIIT, an Ab Initio Molecular Dynamics Software
  Current Address: Assistant Professor, IIT Dharwad
  

• Dr. Saurabh Srivastava
  
  Year: 2019-2021
  Project Work: Study of Ester Hydrolysis Reaction Mechanism in Neutral Medium using Enhanced Sampling Simulations
  Current Address: Assistant Professor, Department of Chemistry, Manipal University, Jaipur, India
  

• Dr. Shubhandra Tripathi
  
  Year: 2017-2021
  Project Work: Study of protein-drug interactions using enhanced sampling simulations
  Current Address: Scientist at Aganitha, Hyderabad, India
  

• Dr. Arun Kumar
  
  Year: 2014-2015
  Project Work: Modeling High Performance Polymer / Oxide Interface
  Current Address: Assistant Professor in the Department of Physics, Central University of Haryana
  

• Dr. Sudharshan Pandiyan
  
  Year: 2012-2013
  Project Work: Mechanical Properties of High Performance Polymers (HPP)
  Current Address: -
  

Master Students (PDF)

Project Students

• Satyendra Soni
  Project Associate
  Project Title: Developement of global optimizers
  

• Shitanshu Bajpai
  Project Associate
  Project Title: Development of global optimization techniques based on minima hopping
  

• Naveena Raju
  Project Associate
  Project Title: Oxidation reactions of high-performance polymers