All computational chemistry articles
-
WebinarDigitalisation and the future of formulating in modern R&D labs
Learn how to remove barriers at work to implement a true data infrastructure tailored for your business – join us on October 5
-
Webinar
Streamlining small-molecule discovery chemistry with Torx
Learn how to streamline small-molecule discovery chemistry using Torx Software
-
Webinar
Moving beyond spreadsheets: rational design of materials using advanced informatics and machine learning
Join us to learn how machine learning and and physics-based modelling can complement each other to create models and new materials
-
Webinar
Trends in modern hit discovery: How your ultra-large screens can benefit from machine learning
Join us to learn how your ultra-large screens can benefit from machine learning
-
Webinar
A chemist’s view on R&D digitalisation in materials innovation
Join us to discover how the integration of machine learning with physics based modelling and enterprise informatics transforms materials discovery
-
Webinar
Molecular modeling for the medicinal chemistry toolkit
Join us to discover how to streamline your workflows using integrated software solutions for docking, ligand design, and optimisation
-
Webinar
Computational acceleration of novel organic electronic materials development
Join us to learn about the latest technology in atomistic-scale design and development of novel organic electronic materials with recent case studies and examples
-
Webinar
Physics-based computational modeling applied to the design and optimisation of biologics
Explore how FEP technology (including FEP+) can be applied in protein engineering work
-
Webinar
High-throughput reaction screening for accelerated materials research
Learn how structure-property relationships can be used to re-design reactions or catalysts to achieve a desired activity
-
Webinar
Faster 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
-
Opinion
Letters: August 2020
Readers share views on the coding crisis and meritocracy, and reminisce about a hazardous career
-
Opinion
Can computational chemistry benefit from blockchain?
It could be a new paradigm in safeguarding science, but it might just tie our hands
-
News
Chemistry’s reproducibility crisis that you’ve probably never heard of
Legacy issues are posing important questions for scientific software developers
-
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
-
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
-
Webinar
Polymer innovation with computational chemistry
Join us for this Schrödinger sponsored webinar on polymer innovation with computational chemistry
-
Opinion
Will computers ever discover drugs from scratch?
With enough understanding and computing power, it should be possible, but will it happen?
-
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
-
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
-
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
