All computational chemistry articles
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WebinarEfficient modelling of polymers for industrial applications using molecular dynamics
Learn how simulations can elevate polymer modelling and enhance your workflow
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Webinar
Optimising protein stability using new computational design approaches for biologics
Learn how to use modern computational methods to optimise your approach to protein stability
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Sublime precursors: how modelling organometallics at surfaces drives innovation in materials processing
Explore atomic-scale simulation workflows – and learn about key precursor properties and the thermodynamics of adsorption
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Digitalisation 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
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Streamlining small-molecule discovery chemistry with Torx
Learn how to streamline small-molecule discovery chemistry using Torx Software
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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
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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
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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
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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
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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
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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
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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
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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
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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?
