Tag: Molecular

When I asked  Adrien Treuille  how to deploy 3D structures on Streamlit, I was soon contacted by  TC Ricks , and he proposed me to develop a Streamlit Component, when components were not yet released to the public. I worked on that and finally developed stmol&nbs...

Molecular fingerprints are used in drug discovery for many reasons. Today we will focus on their use in the prediction of drug binding affinities. Molecular fingerprints are a way to represent molecules as mathematical objects. By doing this, we can perform statistical analyses and/or machine lea...

In chemistry, there are ions and neutral molecules. Ions have a total positive or negative charge, while neutral molecules are often polar. The polarity is due to the differences in electronegativities of different elements. For ionic molecules the formal charge is often drawn on one atom — pe...

What does the natal birth chart of a Molecular Storyteller look like? We’ll take a look into the “Earth instructions” of Chemistry Educator Dr. Colleen Kelley who’s on a mission to make chemistry A LOT more fun to learn: one lesson at a time! What’s chemistry? ...

In this post, I will cover the prediction of electronic spectra with computational chemistry. Electronic spectra usually indicate spectroscopy in the ultraviolet-visible region. Most dyes that absorb or emit light in the visible region, do so due to electronic transitions (π → π* or n&rar...

ChatGPT has already demonstrated mind-blowing capabilities in natural language understanding and processing. Its power can be greatly enhanced further to perform more complex tasks using prompt engineering, domain-specific fine-tuning, retrieval-augmented generation (RAG), and collaborative agents. ...

Will we ever decipher the language of molecular biology? Here, I argue that we are just a few years away from having accurate in silico models of the primary biomolecular information highway — from DNA to gene expression to proteins — that rival experimental accuracy and can be used in m...