In this blog post I will share with you the materials that I found most useful when I started doing some Bayesian Optimisation in my research. Bear in mind, I am a Chemist by training, so I approached this topic from a non-mathematical background (my eyes have to be persuaded to look at mathematical equations). Out of all the materials I have come across, I found these to be the most accessible.
Continue readingOpenMM – easy to learn, highly flexible molecular dynamics in Python
When I came to OPIG this past March I realized I had a novel opportunity – there was no one to tell me which molecular dynamics (MD) program I had to use! Usually, researchers do not have much choice in the matter due to a number of practical concerns. Conflicts between input and output file formats, forces, velocities, and basically everything else between MD suites make having multiple programs flying around tenuous at best if you want group members to be able to help one another. After weighing my options, I settled on OpenMM – and so far I am very happy with the decision.
Learning dynamical information from static protein and sequencing data
I would like to advertise the research from Pearce et al. (https://doi.org/10.1101/401067) whose talk I attended at ISMB 2019. The talk was titled ‘Learning dynamical information from static protein and sequencing data’. I got interested in it as my field of research is structural biology which deals with dynamics systems, e.g. proteins, but data is often static, e.g. structures from X-ray crystallography. They presented a general protocol to infer transition rates between states in a dynamical system that can be represented with an energy landscape.
Continue readingCombining Inset Plots with Facets using ggplot2
I recently spent some time working out how to include mini inset plots within ggplot2 facets, and I thought I would share my code in case anyone else wants to achieve a similar thing. The resulting plot looks something like this:
Custom coffee mugs for OPIG
As of last week, many members of OPIG have custom mugs. Each comes with an illustration of its owner’s favourite protein, as well as, the OPIG logo. There is an additional `unofficial’ OPIG logo on the backstamp (the outside bottom).
Continue readingOh lord, they comin’ – a diversity of units
For scientists, units are like money: a few people obsess about them, but the less you have to think about units, the better. And, like switching a bank account, changing your units is usually tiresome and complicated for little real advantage. But spare a thought for the many units that have been lost to the inexorable march of scientific advance, and for the few that are still in regular use.
Continue readingGene-Edited Crops
Python Handout
Many OPIGlets extensively use Jupyter (in either Notebook or Lab flavour) to prototype and present their work. However, as project progress frequently notebooks are converted into regular python files for a number of reasons, losing the notebook functionality.
Wouldn’t it be nice if we could combine some of the benefits of Jupyter notebooks (not least the ability to present both code & results naturally) with regular python files?
Enter Python Handout.
Python Handout was recently (5th August 2019) released by Danijar Hafner and allows Python scripts to be converted into handouts with Markdown comments and inline figures (see above picture).
Installation is via pip (pip3 install -U handout) and Python Handout supports python 3 scripts.
While I’ve not used Handout much (yet), I will definitely be experimenting more in the coming weeks.
Two Tools for Systematically Compiling Ensembles of Protein Structures
In order to know how a protein works, we generally want to know its 3-dimensional structure. We then can either try to solve it ourselves (which requires considerable time, skill, and resources), or look for it in the Protein Data Bank, in case it has already been solved. The vast majority of structures in the Protein Data Bank (PDB) are solved through protein crystallography, and represent a “snapshot” of the conformational space available to our protein of interest. Continue reading
BOKEI: Bayesian Optimization Using Knowledge of Correlated Torsions and Expected Improvement for Conformer Generation
In previous blog post, we introduced the idea of Bayesian optimization and its application in finding the lowest energy conformation of given molecule[1]. Here, we extend this approach to incorporate the knowledge of correlated torsion and accelerate the search.
Continue reading