Dr at University of Tennessee United States
I am a post-doctoral research associate at the University of Tennessee, Knoxville, jointly working at Oak Ridge National Laboratory. My expertise lies in modeling membranes in solution using GROMACS software. My research encompasses understanding dynamic and structural changes in membranes under various conditions, such as phase transitions, hydration changes, temperature variations, chain lengths, different salt concentrations, and solvents. I have experience in coding with MATLAB, Fortran, Mathematica, and shell scripting. I earned my Ph.D. from the Indian Institute of Technology, Jodhpur, where I developed in-house code for analysis. I have published 8 peer-reviewed articles, with 5 as the first author, focusing on phase transitions of bi-layers with biological and industrial significance.
profile:
Scholar
Orcid
🔬 Research Expertise
Computational chemistry for soft and bio-molecules, Phase transition of bi-layers, Structure and dynamics of super-cooled systems, Statistical physics, Biomass pre-treatment, Molecular dynamic simulation, Coding
💼 Employment History
Postdoctoral Research Associate University of Tennessee/Oak Ridge National Laboratory, TN, USA May 2023 – Present Advisor: Prof. Jeremy C. Smith, Molecular Simulations of Bacterial Extracts under Co-solvent Stress, Probing anomalous diffusion in frequency space upon phase transition of bilayers, Dynamical Influences on THF (Co-solvent) Phase Separation in Biomass for Bioenergy Applications. Senior Research Fellow
IIT Jodhpur, INDIA July 2022 – March 2023, Investigated the thermodynamics of interfacial water using dual-scale simulation to correlate with bilayer phase transition. Junior Research Fellow NCERT, INDIA, July 2016 – November 2016. Research Trainee, IIT Delhi, INDIA
August 2015 – March 2016 Studied self-assembly of organic molecules using AMBER Determined curvature of minor and major grooves
🎓 Education
Ph.D. in Chemistry Indian Institute of Technology, Jodhpur, INDIA July 2017 – July 2022 Thesis: Dynamical Heterogeneity of Interface Water upon Membrane Phase Transitions. M.Sc. in Chemistry (H) Indian Institute of Technology, Delhi, INDIA July 2013 – July 2015. B.Sc. in Chemistry (H)
University of Delhi, INDIA July 2010 – June 2013
🏅 Grants and Awards
Advanced computing and data resource (ACCESS) supported by NSF PI: Sheeba Malik, Co-PI: Jeremy Smith and Micholas Smith, 02/19/2024 – 09/30/2025, Project: Dynamical Influences on Co-solvent Phase Separation in Biomass for Bioenergy Applications, PI: Jonathan Nickels, University of Cincinnati, Co-PI: Sheeba Malik, Jeremy Smith, and Micholas Smith, 04/23/2024 – 09/30/2025, Project: Combinatorial effects of ABE fermentation products on lipid membrane structure and organization. Senior Research Fellowship by MHRD, July 2019 – July 2022. Junior Research Fellowship by MHRD July 2017 – June 2020. MCM Scholarship by IIT Delhi July 2013 – June 2015. Qualified Exams: GATE – CY: 2017, 2018 IIT JAM: 2013
📚 Skills
Molecular Dynamic Simulation, GROMACS, Amber, CHARMM-GUI, VMD, MATLAB, Fortran, Shell script, Python, LaTeX/Overleaf, Grace, NWChem, Gaussian-09, Molden, ChemDraw, PyMOL, UCSF Chimera, Inkscape, GIMP
Publication:📝
- Title: Heterogeneity in structure and dynamics of water near bilayers using TIP3P and TIP4P/2005 water models
- Authors: A Srivastava, S Malik, A Debnath
- Journal: Chemical Physics
- Year: 2019
- Volume: 525
- Pages: 110396
- Citations: 20
- Title: Dehydration induced dynamical heterogeneity and ordering mechanism of lipid bilayers
- Authors: S Malik, A Debnath
- Journal: The Journal of Chemical Physics
- Year: 2021
- Volume: 154 (17)
- Pages: 174904
- Citations: 15
- Title: A comparative study on DMSO-induced modulation of the structural and dynamical properties of model bilayer membranes
- Authors: S Kundu, S Malik, M Ghosh, S Nandi, A Pyne, A Debnath, N Sarkar
- Journal: Langmuir
- Year: 2021
- Volume: 37 (6)
- Pages: 2065-2078
- Citations: 12
- Title: Modulation of membrane fluidity to control interfacial water structure and dynamics in saturated and unsaturated phospholipid vesicles
- Authors: D Mondal, S Malik, P Banerjee, N Kundu, A Debnath, N Sarkar
- Journal: Langmuir
- Year: 2020
- Volume: 36 (41)
- Pages: 12423-12434
- Citations: 9
- Title: Dynamic coupling of a hydration layer to a fluid phospholipid membrane: Intermittency and multiple time-scale relaxations
- Authors: A Srivastava, S Malik, S Karmakar, A Debnath
- Journal: Physical Chemistry Chemical Physics
- Year: 2020
- Volume: 22 (37)
- Pages: 21158-21168
- Citations: 8
- Title: Relaxation time scales of interfacial water upon fluid to ripple to gel phase transitions of bilayers
- Authors: S Malik, S Karmakar, A Debnath
- Journal: The Journal of Chemical Physics
- Year: 2023
- Volume: 158 (11)
- Pages: 114503
- Citations: 4
- Title: Structural changes of interfacial water upon fluid-ripple-gel phase transitions of bilayers
- Authors: S Malik, A Debnath
- Journal: Chemical Physics Letters
- Year: 2022
- Volume: 799
- Pages: 139613
- Citations: 4
- Title: Quantifying dynamical heterogeneity length scales of interface water across model membrane phase transitions
- Authors: S Malik, S Karmakar, A Debnath
- Journal: The Journal of Chemical Physics
- Year: 2023
- Volume: 158 (9)
- Pages: 091103
- Citations: 3