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kumaranu/README.md

Hi 👋, I'm Anup Kumar

Computational Chemist turned Quantum Software Engineer

qci-kumar

🔭 Currently, I'm a Quantum Software Engineer at Quantum Circuits Inc, where I help build cutting-edge tools for quantum computing.

🧪 The animation above shows one of the reactions I calculated during my postdoc at Lawrence Berkeley National Lab. For context, this involved finding a saddle point in a challenging 42-dimensional space.

👨‍💻 Most of my personal projects are available here, but my work at Quantum Circuits Inc can be found under my company's GitHub account, though it is proprietary.

📫 Feel free to reach out via [email protected].

Connect with me:

anup-kumar-0abba445

Languages and Tools:

bash cplusplus git linux matlab mongodb python scikit_learn RDKit ASE

qci-kumar

qci-kumar

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  1. lag_opt_ts lag_opt_ts Public

    A program to perform transition state and geometry optimization calculations

    Python 1

  2. DrugDiscMDConformers DrugDiscMDConformers Public

    A python package to generate conformers for small molecules using molecular dynamics.

    Python

  3. MolecularDockingKit MolecularDockingKit Public

    This package facilitates molecular docking simulations aimed at analyzing interactions between a target biological system and a collection of potential drug molecules. By leveraging computational a…

    Python 1

  4. ts-workflow-examples ts-workflow-examples Public

    This respository contains workflows to calculate transition state other relevant properties using QuAcc library.

    Python 6 1