Skip to content
View suman-samantray's full-sized avatar
🤾‍♂️
ikigAI
🤾‍♂️
ikigAI
12 followers · 33 following

Achievements

Achievement: Arctic Code Vault Contributor

Achievements

Achievement: Arctic Code Vault Contributor

Organizations

@strodel-group

Block or report suman-samantray

Block user

Prevent this user from interacting with your repositories and sending you notifications. Learn more about blocking users.

You must be logged in to block users.

Please don't include any personal information such as legal names or email addresses. Maximum 250 characters, markdown supported. This note will be visible to only you.
Report abuse

Contact GitHub support about this user’s behavior. Learn more about reporting abuse.

Report abuse
suman-samantray/README.md

Hi there 👋

🔬 I’m currently working as a Research Associate at Pacific Northwest National Laboratory (PNNL), specializing in molecular simulations, quantum chemistry, and AI-driven modeling.
⚛️ Focused on enzyme catalysis, biomolecular transport, and programmable biomaterials for health and sustainability.
🖥️ Developer of multiscale modeling frameworks integrating molecular dynamics, QM/MM, and machine learning to connect atomic-scale interactions with material function.
🧬 Research spans protein–ligand interactions, tunnel energetics for molecule transport, and disordered biomolecular systems at interfaces.
🛠️ Background in chemical engineering, computational chemistry, and scientific software development, creating reproducible and scalable tools for the scientific community.

📄 📚 Publications

Google Scholar ORCID

🌐 Connect with Me

LinkedIn Website Email

Pinned Loading

  1. ziatdinovmax/SciLink ziatdinovmax/SciLink Public

    Connecting experimental materials science with computational modeling and literature analysis via LLM-powered agents

    Python 21 1

  2. strodel-group/OLIGAMIX strodel-group/OLIGAMIX Public

    OLIGAMIX: A lightweight and extensible analysis tool for tracking oligomerization states and inter-chain contact networks from molecular dynamics (MD) simulations.

    Python 12 4

  3. DockWeave DockWeave Public

    DockWeave builds protein–ligand interaction networks from MD simulations or protein-ligand docking results, highlighting persistent contacts and network hubs. We automate building kinetic transitio…

    Jupyter Notebook 1

  4. SpinSight SpinSight Public

    SpinSight computes NMR observables (chemical shifts, NOE, J-coupling) from MD simulation trajectories—bridging simulation and experimental validation.

    1

  5. RESTrain RESTrain Public

    RESTrain is a flexible tool for automating scaling in REST (Replica Exchange with Solute Tempering) molecular dynamics simulations that selectively accelerate sampling of user-chosen regions using …

    Python

  6. single-camera-angle-3d-mapping single-camera-angle-3d-mapping Public

    Forked from jackmpcollins/single-camera-angle-3d-mapping

    The aim of this project was to create a method of gaining depth information about a scene using only a series of shallow-depth-of-field shots with different regions in focus.

    MATLAB