Postdoctoral Researcher @ MPI for Dynamics of Complex Technical Systems, Molecular Simulations and Design (MSD) Group
Sheeba Malik is currently a Postdoctoral Research Fellow at the Max Planck Institute for Dynamics of Complex Technical Systems, Magdeburg, Germany, in the Molecular Simulations and Design (MSD) group led by Prof. Matthias Stein. Prior to joining Max Planck, she worked as a Postdoctoral Research Associate at the University of Tennessee and Oak Ridge National Laboratory (ORNL), USA, with Prof. Jeremy C. Smith, where she carried out computational studies of biological and soft-matter systems. She received her Ph.D. from the Indian Institute of Technology Jodhpur (IIT Jodhpur), India, under the supervision of Prof. Ananya Debnath, with her doctoral research focusing on the dynamical behaviour of interfacial water across membrane phase transitions. She previously obtained her M.Sc. in Chemistry (Hons.) from the Indian Institute of Technology Delhi (IIT Delhi), India, and her B.Sc. in Chemistry (Hons.) from the University of Delhi, India.
Her research integrates molecular simulation, computational chemistry and biophysics, and materials modelling, with growing interests in AI-assisted molecular and materials discovery. She applies molecular dynamics (MD), density functional theory (DFT), advanced trajectory analysis, and high-performance computing (HPC) to investigate soft matter, polymers, biomolecular systems, solvation, and interfacial phenomena. Her current work is centered on lignin-based sustainable materials, polymeric and functional systems, and ion-selective membranes, with the goal of uncovering molecular mechanisms and establishing structure–property relationships that can guide materials design and performance optimisation. She welcomes interdisciplinary collaborations integrating molecular modelling with experiments, AI/data-driven approaches, and materials design to accelerate mechanistic understanding and the development of functional and sustainable materials.
She has received several competitive research awards and computational grants, including two NSF ACCESS computational grants, one as Principal Investigator (PI) and one as Co-Principal Investigator (Co-PI), a University of Tennessee Travel Award, and a Senior Research Fellowship from MHRD, Government of India.