All computational chemistry articles
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ResearchAlgorithm produces one of the best solutions to molecules’ Schrödinger equations yet
But aggressive ‘pre-training’ actually damages its predictive powers
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Research
Controversy surrounds corrected chemical structures
Researchers used machine learning-powered NMR prediction to correct improbable structures – but some of their revisions have been challenged
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Webinar
Resolving 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
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Webinar
Improving battery performance with cutting edge 3D chemistry modelling & simulation
Improve battery cell performance, reduce costs, cut waste and minimise risk
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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
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Webinar
Efficient 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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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
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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
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Webinar
Streamlining small-molecule discovery chemistry with Torx
Learn how to streamline small-molecule discovery chemistry using Torx Software
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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
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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
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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
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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
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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
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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
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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
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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
