All computational chemistry articles
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WebinarFaster drug discovery and optimisation with physics-based computational methods
Learn how physics-based computational methods, such as Free Energy Pertubation (FEP) calculations, can speed up the drug discovery and lead optimisation – on January 28
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Opinion
Letters: August 2020
Readers share views on the coding crisis and meritocracy, and reminisce about a hazardous career
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Opinion
Can computational chemistry benefit from blockchain?
It could be a new paradigm in safeguarding science, but it might just tie our hands
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News
Chemistry’s reproducibility crisis that you’ve probably never heard of
Legacy issues are posing important questions for scientific software developers
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Opinion
Chemists amid coronavirus: Akash Deep Biswas
A young computational chemist from India, working to finish his PhD in Italy, is getting media attention for his social action during the pandemic
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Opinion
Chemists amid coronavirus: Núria López
The Spanish scientific superstar is at home, but busier than ever trying to get researchers access to Europe’s supercomputers to fight Covid-19
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Webinar
Polymer innovation with computational chemistry
Join us for this Schrödinger sponsored webinar on polymer innovation with computational chemistry
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Opinion
Will computers ever discover drugs from scratch?
With enough understanding and computing power, it should be possible, but will it happen?
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Sponsored
Johnson Matthey enzyme technology for a clean and healthy tomorrow
Enzymes have evolved into nature’s reaction facilitators over millions of years and their unique catalytic abilities drive science by connecting essential life elements
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Research
Catalyst that never needs to touch its reactant breaks textbook principle
Calculations show how catalyst confined in optical cavity can influence reagent without the two ever coming into contact
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Research
Dispute over reaction prediction puts machine learning’s pitfalls in spotlight
Two research teams’ argument over a reaction-predicting algorithm show that there is still a lot to understand when applying machine learning to chemistry
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Research
Robotic organic synthesis to make reproducibility simple in chemistry
Chemputer claims universality after making three drugs without human intervention
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Research
Machine learning makes light work of hard materials
Algorithm successfully identifies superhard compounds, eliminating the need for lengthy trial and error
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Research
Hundreds of helium compounds could be hiding in Earth’s mantle
Although it doesn’t form any bonds, the noble gas can form compounds with salts at high pressure
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Research
Algorithm modelled on Google’s AlphaGo beats chemists at their own game
Organic chemists prefer routes plotted by software to those of other chemists
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Research
Plotting a course to new antibiotics
Mapping out the chemical space of peptide antibiotics offers an efficient way to find new compounds
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Opinion
Computational chemistry: a virtual reality?
Computers are getting better at modelling chemistry. But there are still many challenges to overcome.
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News
Will machine learning allow robots to take over?
How machines are adapting to solve chemical problems
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Research
Handy gel grips chemists
Researchers model responsive gels that mimic finger- and snail-like motion
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Careers
What skills will you need in 2026?
Andy Extance asks the experts how science jobs will change and where to focus your professional development
