All computational chemistry articles
-
WebinarResolving absolute stereochemistry in early drug discovery with VCD
From sample preparation to use of quantum chemical software tools, learn how vibrational circular dichroism (VCD) streamlines chiral analysis in the R&D analytical support lab
-
Webinar
Improving battery performance with cutting edge 3D chemistry modelling & simulation
Improve battery cell performance, reduce costs, cut waste and minimise risk
-
Webinar
Driving the development of bio-based polymers with molecular simulation
Large-scale molecular simulations minimise costs and reduce the time it takes to develop bio-based polymer materials
-
Webinar
Efficient modelling of polymers for industrial applications using molecular dynamics
Learn how simulations can elevate polymer modelling and enhance your workflow
-
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
-
Webinar
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
-
Webinar
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
-
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
