Researchers have developed a new metal-organic framework that can harvest clean water directly from the air, even in arid climates.
Category: Computational
Going to Flavortown: Understanding the terpene content of cannabis
How can using computational and biochemical techniques help us understand the different flavors of cannabis? This paper explores identifying terpenes that make each cannabis strain unique.
Prioritizing study of novel proteins
How scientists figure out what enzymes to study
How God views Chemistry is ultra cool!
The world which we perceive is governed by the laws of classical mechanics. Whereas when we bring down the temperature conditions of a reaction to the ultracold regime, we start appreciating the reactions’ true nature.
Masked Entry – Increasing cell permeability of large molecules
Developing a drug that is able to enter the cell and interact with its target is no mean feat, especially for large molecules. Read about how this group ‘masked’ large molecules to improve their cell permeability.
Molecular tweezers pick viral membranes apart
While most scientists search for specific treatments for viruses like Ebola, Zika and SARS-Cov-2, non-specific methods can have broad impact. Researchers from the United States and Germany joined forces to make molecular “tweezers” that pick apart viruses to death.
Bug to bug on a bubble
How do pheromones travel from one insect to another? Humidity may change the answer to this question.
Using Deep Learning to Expedite Drug Discovery
Let’s find out how researchers are using ‘artificial intelligence’ as a tool to the advancement of drug discovery.
Visualising Chemistry
Appreciating the 3D structure of the tiny chemical compounds we work with can be really difficult – but what if you could project the structure onto your living room floor?
Chemistry & COVID-19
The COVID-19 pandemic is consuming our news feed at the moment – while you’re self-isolating read about some of the great science research going on to combat our newest virus.
The influence of one water molecule on the gas-phase structure of triglycine
Can one water molecule change the conformation of a peptide? Vibrational spectroscopy in the gas-phase is the perfect technique to answer this question.
3 questions explaining “What, Where and How” of the new exotic phase of matter – TOPOLOGICAL MATERIALS
We have always been told that do not compare apples and oranges! They are completely different! Well a mathematical theory based on surface of material finds them similar. This theory applied by physicists in materials research has discovered new exotic phase of matter called topological materials. In this article, learn about the unique nature of this exotic phase, approaches to make these materials and their wide-spread applications.
Crystallography’s Magic 8 Ball: Predicting Novel Structures with a Digital Brain
Researchers have developed a database that allows us to predict undiscovered structures based on chemical reactivity rules and existing structures. While still in early stages, this is a huge step towards successful structural prediction!
Let machine teach about atoms
We have been trained to be adaptive to our environment in our daily life. Same for chemists to train computers to model atoms. Let’s look at how chemists make functions adaptive to different situations!
Computational Chemistry > Computers + Chemistry
Computational chemistry is much more than computers and chemistry! Let’s have a brief tour in the world of computational chemistry!
Deep Neural Networks Are Identifying the Next Generation of Materials
Machine learning? Deep neural networks? Find out how advances in artificial intelligence could help scientists discover new materials.
Making computers from molecules – Molecular Turing Machines
In this article, explore the tiny molecules that could be used for computational work in future of smartphones! Inspired by your own body, machines made from molecules could be the next generation of computers!
Halogen bonding with astatine: insights into a mysterious element.
How much do you look beyond the top few rows of elements in the periodic table? Prepare to do just that in today’s chembite as we explore some astatine chemistry!
Scratching the Surface: Subsurface Hydrogen Aids CO Hydrogenation to Methanol With Nickel
In today’s Chembite we appreciate and explore some remarkable mechanistic aspects of the hydrogenation of CO at a nickel surface. The paper covered gives the first account of catalytic methanol and formaldehyde production from CO by Ni. But to explain why we need to go deeper than the surface…
Machine Learning for Understanding Materials Synthesis
Title: Materials Synthesis Insights from Scientific Literature via Text Extraction and Machine Learning Authors: Edward Kim, Kevin Huang, Adam Saunders, Andrew McCallum, Gerbrand Ceder, and Elsa Olivetti Year: 2017 Journal: Chemistry of Materials The sheer volume of publications makes scientific literature a vast sea of information…
Bicarbonate Controlling the Rate of CO2 Reduction
This work shows that bicarbonate (HCO3-) is neither a general acid nor a reaction partner in the rate-limiting step of electrochemical CO2 reduction catalysis mediated by planar polycrystalline Au surfaces. Kinetic modeling studies and electrochemical experiments suggest that it acts as a proton donor in steps past the rate-limiting one and a buffer in the solution.
Revealing the inside story behind the break-up of water
In this article, let’s hear the inside story of how water has broken up by means of computation!
Nature Does It Best! – Engineering New Catalysts Using Evolution
As versatile as enzymes already are, it’s actually possible to engineer enzymes to catalyze reactions that are entirely new to nature!
Less is more – learning chemistry with machine learning
What does machine learning have to do with chemistry? Let’s have a look at computation x chemistry today!
Get to know about molecules without chemicals!
If you want to know about a molecule without chemicals, now you can without entering a lab. In this article, let us explore how computational power can benefit our understanding of molecules!