Tag: Molecular

Large Language Models in Molecular Biology

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...

Exploring the Wonders of Molecular Biology

Molecular biology plays a crucial role in medical research and healthcare. Understanding the molecular basis of diseases allows researchers to develop targeted therapies, diagnose genetic disorders, and explore personalized medicine approaches tailored to an individual's genetic makeup. Molec...

Exploring the Wonders of Molecular Biology

The flow of genetic information is orchestrated by two essential processes: transcription and translation. Transcription involves the synthesis of RNA from a DNA template, while translation translates this RNA code into a functional protein. The coordination between these processes is fundamental to...

ChatGPT can predict molecular properties and design new molecules

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. ...

Introduction to Molecular Modelling: Part 10 (Absorption spectra)

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...

BORN TO DO IT: Molecular Storyteller

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? ...

Introduction to Molecular Modelling: Part 9 (Partial Charges)

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...

A Practical Introduction to the Use of Molecular Fingerprints in Drug Discovery

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...

Molecular Visualization in Streamlit Using RDKit and Py3DMol (Part 2)

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...