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About us
About us
Welcome to the molecular simulations and force field development laboratory at Indian Institute of Technology – Gandhinagar. Our group uses computational methods to study bio-systems with applications especially at the interface of biology, material science and nanotechnology. The group has a strong focus on both method development and applications.
Recent Publications:
Chythra J N; Guvench, O.; MacKerell Jr, A. D.; Yamaguchi, T.; Mallajosyula, S. S., Refinement of the Drude Polarizable Force Field for Hexose Monosaccharides: Capturing Ring Conformational Dynamics with Enhanced Accuracy. Journal of Chemical Theory and Computation 2024, 20, 9161–9177
Hemanth, H.; Mallajosyula, S. S., Graphene: From Solid Support for Nucleobase Assisted Self- Assemblies to Functional Material for DNA Sequencing. Journal of Physical Chemistry C 2024, 128, 3091-3112. (Review Article)
Hemanth, H.; Mallajosyula, S. S., Unveiling DNA Translocation in Pristine Graphene Nanopores: Understanding Pore Clogging via Polarizable Simulations. ACS Applied Materials & Interfaces 2023, 15 (47), 55095-55108.
Hemanth, H.; Mewada, R.; Mallajosyula, S. S., Capturing Charge and Size Effects of Ions at the Graphene- Electrolyte Interface Using Polarizable Force Field Simulations. Nanoscale Advances 2023, 5, 796-804.
Article selected in 2023 Popular Advances collection Nanoscale Advances Popular Advances Collection 2023.
Chythra, J. N.; Mallajosyula, S. S., Impact of Polarization on the Ring Puckering Dynamics of Hexose Monosaccharides. Journal of Chemical Information and Modeling 2023, 63 (1), 208-223.
Hemanth, H.; Yadav, P. K.; Mallajosyula, S. S., Capturing Concentration-Induced Aggregation of Nucleobases on a Graphene Surface through Polarizable Force Field Simulations. The Journal of Physical Chemistry C 2022, 126 (31), 13122-13131.
Rani, L.; Arora, A.; Majhi, S.; Mishra, A.; Mallajosyula, S. S., Experimental and Simulation Studies Reveal Mechanism of Action of Human Defensin Derivatives. BBA-Biomembranes 2022, 1864 (2), 183824.
Rani, L.; Mallajosyula, S. S., Phosphorylation-Induced Structural Reorganization in Tau-Paired Helical Filaments. ACS Chemical Neuroscience 2021, 12 (9), 1621-1631.
Haridas, H.; Mallajosyula, S. S., Polarization influences the evolution of nucleobase–graphene interactions. Nanoscale 2021, 13 (7), 4060-4072.
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