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Krishna K.
@hun731r
Computational Chemist, DFT, MD, Protein Design
Inde
Anglais, Hindi
À propos de moi
I run molecular simulation and computational design end to end: from a structure or research question to a scored, defensible result.
My work spans DFT/TD-DFT (ORCA), molecular dynamics (GROMACS), molecular docking (AutoDock Vina), and de novo protein design. Every number I report carries a control.
Results: 29 enzyme scaffolds designed, lead passed refolding checks. White-light emitter at CIE (0.325, 0.319) from 94-candidate screen. Polymer MD density within 0.3% of experiment.
Tools: ORCA, GROMACS, AutoDock Vina, RDKit, Python. In-house GPU.
Compétences
Krishna K.
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Data
I will perform molecular docking and MD simulations for drug discovery
Data
I will design de novo protein binders using rfdiffusion and ligandmpnn
