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: Synopsys (Quantum ATK)
Ravi Tripathi
PhD Thesis Title: Molecualr Mechanism of Antibiotic Resistance By Class-C and New Delhi Metallo Beta-Lactamases: A QM/MM Molecular Dynamics Study
Year Joined: July, 2009
Year Completed: February, 2015
Current Address: Evonik, 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
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: OpenEye, Cadence Molecular Sciences, 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: Tata Consultancy Services, Pune, India
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
Abhinav Gupta
PhD Thesis Title: Improving the Exploration of High Dimensional Free Energy Surfaces using Sliced Sampling Approaches
Year Joined: Dec, 2016
Year Completed: May 11, 2024
Current Address: Post Doctoral Fellow at Syracuse University, USA
Shivani Verma
PhD Thesis Title: Improving Alchemical Free Energy Calculations by Combining with Enhanced Sampling Methods
Year Joined: July, 2017
Year Completed: March 04, 2025
Current Address: Post Doctoral Fellow at University of Jyvaskyla, Finland
Vaishali Thakkur
PhD Thesis Title: Designing Covalent Inhibitors for Serine beta-Lactamases and Development of QM/MM Methods
Year Joined: July, 2018
Year Completed: April 11, 2025
Current Address: Prescience Insilico, Bangalore, India
Ramsha Javed
PhD Thesis Title: Efficient Sliced Sampling Techniques for Computing High Dimensional Free Energy Landscape
Year Joined: Dec, 2017
Year Completed: May 17, 2025
Current Address: Post Doctoral Fellow at University of Jyvaskyla, Finland
Ritama Kar
PhD Thesis Title: Ab Initio Molecular Dynamics with Hybrid Density Functionals
Year Joined: Dec, 2019
Year Completed: Sep 04, 2025
Current Address: Post Doctoral Fellow at Aix-Marseille University, France
Shitanshu Bajpai
PhD Thesis Title: Methods and Implementation of Enhanced Sampling Techniques for Modeling Rare Events in Biomolecular Systems
Year Joined: July, 2019
Year Completed: Oct 16, 2025
Current Address: Post Doctoral Fellow at University of New Hampshire, Durham, USA
Post Docs.
Dr. Bikramjit Sharma
Year: 2025-2026
Project Work: Modelling GPCRs (Jointly with Prof. Sai Pydi, BSBE)
Current Address: Assistant Professor, Birangana Sati Sadhani Rajyik Vishwavidyalaya, Assam
Dr. Pushyaraga PV
Year: 2024
Project Work: Modelling GPCRs (Jointly with Prof. Sai Pydi, BSBE)
Current Address: Dept. Chemistry, IIT Bombay
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: -
