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Posts

Future Blog Post

less than 1 minute read

Published: January 01, 2199

This post will show up by default. To disable scheduling of future posts, edit config.yml and set future: false.

Blog Post number 4

less than 1 minute read

Published: August 14, 2015

This is a sample blog post. Lorem ipsum I can’t remember the rest of lorem ipsum and don’t have an internet connection right now. Testing testing testing this blog post. Blog posts are cool.

Blog Post number 3

less than 1 minute read

Published: August 14, 2014

This is a sample blog post. Lorem ipsum I can’t remember the rest of lorem ipsum and don’t have an internet connection right now. Testing testing testing this blog post. Blog posts are cool.

Blog Post number 2

less than 1 minute read

Published: August 14, 2013

This is a sample blog post. Lorem ipsum I can’t remember the rest of lorem ipsum and don’t have an internet connection right now. Testing testing testing this blog post. Blog posts are cool.

Blog Post number 1

less than 1 minute read

Published: August 14, 2012

This is a sample blog post. Lorem ipsum I can’t remember the rest of lorem ipsum and don’t have an internet connection right now. Testing testing testing this blog post. Blog posts are cool.

portfolio

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publications

Polarizable Molecular Dynamics Simulations of Two c-kit Oncogene Promoter G-Quadruplexes: Effect of Primary and Secondary Structure on Loop and Ion Sampling

Published in Journal of Chemical Theory and Computation, 2020

G-quadruplexes (GQs) are nucleic acid structures critical for gene regulation and genomic stability, making them promising drug targets for diseases like leukemia and gastrointestinal stromal tumors. Using molecular dynamics simulations with nonpolarizable and polarizable force fields, we highlighted the importance of ion interactions, base substitutions, and structural dynamics in GQ stability, providing insights to guide the development of GQ-targeting therapeutics and importance of polarizability in modelling these structures.

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Polarizable Molecular Dynamics Simulations of Two c-kit Oncogene Promoter G-Quadruplexes: Effect of Primary and Secondary Structure on Loop and Ion Sampling

Published in Journal of Chemical Theory and Computation, 2020

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Contribution of Signaling Partner Association to Strigolactone Receptor Selectivity

Published in The Journal of Physical Chemistry B, 2024

Striga Hermothica is a parasitic plant which costs agriculture billions of dollars per year. It perceives host plants via ShHTL7, an enzyme which binds to plant hormones named strigolactones. Using umbrella sampling, we explain the structural cause of the heightened sensitivity over ShHTL6 and host plant protein OsD3.

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Two for the Price of One: Integrating Larnge Language Models to Learn Biophysical Interactions

Published in arXiv Preprint, 2025

In this paper, we review methods for combining molecular representations in drug design and proposes that merging internal layers of domain-specific biological language models can improve both efficiency and accuracy in modeling molecular interactions, offering a compact yet effective alternative to standard approaches.

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Mechanistic basis for enhanced strigolactone sensitivity in KAI2 triple mutant

Published in Biophysical Journal, 2025

This study uses molecular dynamics simulations to show how specific mutations in the Arabidopsis KAI2 receptor enhance strigolactone sensitivity by stabilizing ligand binding, enlarging the binding pocket, and increasing binding rates—offering insight into engineering crop receptors to better detect and resist the parasitic weed Striga hermonthica.

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