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Frontiers in Molecular Biosciences|October 28, 2022
Quantum-based machine learning and AI models to generate force field parameters for drug-like small moleculesSathish Kumar Mudedla, Abdennour Braka, Sangwook Wu
Journal of Chemical Information and Modeling|March 7, 2023
Quantifying Functional-Group-like Structural Fragments in Molecules and Its Applications in Drug DesignGoutam Mukherjee, Abdennour Braka, Sangwook Wu
ACS Omega|September 19, 2022
QM/MM Simulations for the Broken-Symmetry Catalytic Reaction Mechanism of Human Arginase ISathish Kumar Mudedla, Boyli Ghosh, Gaurao V Dhoke, et al.
Scientific Reports|September 24, 2022
Bell-Evans model and steered molecular dynamics in uncovering the dissociation kinetics of ligands targeting G-protein-coupled receptorsMuhammad Jan Akhunzada, Hyun Jung Yoon, Indrajit Deb, et al.
The Journal of Physical Chemistry. B|September 27, 2018
Free Energy Landscape for Alpha-Helix to Beta-Sheet Interconversion in Small Amyloid Forming Peptide under NanoconfinementSathish Kumar Mudedla, N Arul Murugan, Hans Agren
ACS Chemical Neuroscience|December 27, 2018
Effect of Familial Mutations on the Interconversion of α-Helix to β-Sheet Structures in an Amyloid-Forming Peptide: Insight from Umbrella Sampling SimulationsSathish Kumar Mudedla, N Arul Murugan, Hans Ågren
Physical Chemistry Chemical Physics : PCCP|November 27, 2015
Interaction of nucleobases with silicon doped and defective silicon doped graphene and optical propertiesSathish Kumar Mudedla, Kanagasabai Balamurugan, Manoharan Kamaraj, et al.
RSC Advances|May 6, 2022
Destabilization of amyloid fibrils on interaction with MoS2-based nanomaterialsSathish Kumar Mudedla, Natarajan Arul Murugan, Venkatesan Subramanian, et al.
The Journal of Physical Chemistry. B|June 26, 2025
Hydration Harmony in Choline Chloride/Pyruvic Acid Deep Eutectic Solvent: Insights from Molecular DynamicsBaiju Chenthamara, Sathish Kumar Mudedla, Venkatesan Subramanian, et al.
Physical Chemistry Chemical Physics : PCCP|October 29, 2015
Influence of the size and charge of gold nanoclusters on complexation with siRNA: a molecular dynamics simulation studySathish Kumar Mudedla, Ettayapuram Ramaprasad Azhagiya Singam, Kanagasabai Balamurugan, et al.
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