Blog
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Apr 20, 2025
Molecular simulations have emerged as a powerful tool for designing materials with tailored properties. By modeling the motion of atoms and molecules, they provide valuable insights into phenomena such as how polymer chains stretch and break under stress, how membranes filter ions, or how molecules self-assemble into functional structures. By capturing atomic-level interactions, molecular simulations offer a perspective on material behavior that is often difficult to access experimentally.
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Apr 10, 2025
In the world of software development and data science, managing dependencies is one of the most challenging aspects of any project. Whether you’re building a machine learning model, developing a web application, or conducting scientific research, your project relies on specific libraries and tools. These dependencies often have their own requirements, which can conflict with other projects or even the operating system itself.
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Mar 11, 2025
I have recently started to learn about parallel computing. In this blog post today, I will share a simple example of how to parallelize a molecular dynamics (MD) simulation using the Message Passing Interface (MPI).
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Aug 25, 2021
In today’s blog post, I want to reflect on my journey toward becoming a practitioner of molecular modeling and simulations. My very first exposure to computer simulations in solving engineering problems was attending a Computational Fluid Dynamics (CFD) workshop during my sophomore year. The workshop was funded by the TEQIP program from the Government of India, and I came across the flyer in my dorm’s notice board a couple of days before it was scheduled for.
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Jun 1, 2021
I wrote my first formal research proposal for a software fellowship offered by The Molecular Sciences Software Institute(MolSSI). MolSSI invited two-page proposals on designing software for challenging computational chemistry problems. My proposal was not recommended for funding but there were some valuable lessons I learned from this experience.
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