ChemAlive Activities and News

January, 2020

ChemAlive Launches ConstruQt

Automatic quantum chemistry for molecular and structural design on the web at app.chemalive.com

September, 2019

ChemAlive Quoted in C&EN News

Discussion of density functional theory as a service and the evolving connection between experimental and theoretical research

July, 2019

Collaborative Paper With Aramco Services Published in Polymers

Abstract

In this article, we review a dynamic covalent gel system developed as a high temperature well construction fluid. The key gel/fluid phase changes and related materials properties are addressable via the constitutional and coordination dynamics of the equilibrium and non-equilibrium molecular species comprising the material. The interplay between these species and external stimuli leads to material adaptability. Specifically, the introduction of metal ions into a non-equilibrium hemiaminal gel reverts this phase into a non-equilibrium liquid. When heated, this liquid transforms itself catalytically into the thermodynamically favoured closed-ring polyhexahydrotriazine (PHT) gel product. The temperature stability of different PHT gel formulations is evaluated as a function of the inclusion of various salts. It is possible to revert this thermodynamic PHT gel back into a liquid. This pH dependent transformation depends on the R groups linking the hexahydrotriazines (HTs) to one another. While polyethylene glycol (PEG) based PHT gels revert to liquids with water and mild protonation conditions, in comparison, polypropylene glycol (PPG) based gels require stronger acid conditions with heat, or a different more nucleophilically driven ring-opening mechanism by, for example, phosphines. The covalent dynamic chemistry in this chemical system gives way to many possible applications in addition to the high temperature solution-gelation (sol-gels) for which it has been primarily designed.

June, 2019

BiopharmaTrend Blog Post

ChemAlive discussed as one of the new start-ups in quantum chemical space.

May, 2019

Collaborative Paper With University of Sophia

Abstract

Three new [Ru(bpy)2X]+ complex ions, where bpy represents bipyridyl ligand and X denotes pyridyl diazolate or pyrazinyl diazolate coordination site, have been computationally designed and synthesized as pH-sensitive molecules. The choice of pyridyl and pyrazinyl moieties allows for the nitrogen content to vary, whereas the influence of the protonation site is quantified by using 1,2-diazolate and 1,3-diazolate derivatives. The absorption and emission properties of the deprotonated and protonated complex ions were characterized by UV–vis and photoluminescence spectroscopy as well as by time-dependent density functional theory. Protonation causes (1) a strong blue shift in the lowest energy 3MLCT → S0 emission wavelengths, (2) a substantial increase in the emission intensity, and (3) a change in the character of the corresponding 3MLCT emitting states. The blue shift in the emission wavelength becomes less pronounced when the nitrogen content in the X-ligand increases and when going from 1,2- to 1,3-diazolate derivatives. The contrast in the emission intensity of the protonated/deprotonated forms is the highest for the complex ion, containing a 2-pyridyl derivative of the 1,2-diazolate. The complex ions are suggested as potential pH-responsive materials based on change in the color and intensity of the emitted radiation. The broad impact of the research demonstrates that the modification of the nitrogen content and position within the protonable ligands is an effective approach for modulation of the pH-optosensing properties of Ru–polypyridyl complexes.

May, 2019

ChemAlive Discusses Automation and Computational Prediction at the Verband der Chemischen Industrie

Title

High Throughput Quantum Chemistry towards Quantitative Virtual Reaction Screening

March, 2019

Our collaboration with Aramco Services on dynamic metallogels and their reversion with phosphine is out on MRS Communications

Title

Dynamic covalent hexahydrotriazine breakdown through nucleophilic attack by phosphine

Abstract

In the current manuscript we discuss the response of dynamic metallogels that display reversion to the liquid state when exposed to phosphines. The metallogels are formed through the condensation of formaldehyde and poly(alkyloxide)amines in polar aprotic solvents. The gel formation can be catalyzed with trivalent metals (Al(III and Fe(III)) with concomitant enhanced dynamism (gelation/degelation). When various phosphines are introduced, the metallogel is irreversibly liquefied. This process adds a new vector for controlling the bulk properties of this class of materials. Here, we explore the mechanism in detail for the reaction of tris(carboxyethyl)phosphine with N,N,N-triethoxylethyl-1,3,5-hexahydro-1,3,5-triazine (HEHT, 1) a stable derivative of the active hexahydrotriazine (HT) core in dimethylformamide in the presence or absence of Al(III). Additionally, density functional theory is used on the model N,N,N-trimethyl system (MHT, 2) to estimate reaction parameters and predict nuclear magnetic resonance spectra.

December, 2018

BiopharmaTrend Blog Post

ConstruQt big data analysis covering conformational and tautomeric analysis

October, 2018

ChemAlive Pitches at Evonik Venture Forum

September, 2018

ChemAlive Pitches at BASF Startup Autobahn Event

June, 2018

ChemAlive Innosuisse Grant Interview

ChemAlive - MARVEL collaboration wins grant to boost machine learning approaches to real-time chemical and reaction modelling

June, 2018

ChemAlive gives webinar to JnJ

Title: "Accelerating Access to More Physical Quantum Chemical Data for Ligand-Based Virtual Library Screening through Machine Learning"

Abstract: "The ChemAlive engine and API brings machine learning and quantum chemistry to the chemical and pharma industry, allowing the modeling of accurate quantum chemical metrics at scale for the design, prediction and understanding of chemical properties. By leveraging machine learning techniques we are able to deliver quantum mechanical accuracy at classical mechanics speeds including improved atomic charges and conformational structure. With quantum we can quickly assess tautomeric and diastereomeric space as well as solvation effects using a strict molecular energy regime rather than a rules-based regime. ChemAlive is looking for large-scale drug discovery partners to deploy its technology."

June, 2018

ChemAlive gives Plenary Lecture at Evotec (Toulouse)

Title: "Reaction Prediction (Screening) Coupled to Virtual Library Data through High Throughput Quantum and Machine Learning"

Abstract: "Reaction prediction has traditionally been based on encoding of chemical derived rules from experience, models and, more recently, literature data. Next generation approaches coming out of academic work have begun to use more physics-based and quantitative measures, such as atomic charges, but still rely on the known to predict the unknown. ChemAlive is working towards a fully quantum and physical data driven reaction prediction regime that unlocks the large unknown chemical space where high value intellectual property is likely to be found. To access qualitatively reliable quantum chemical data in drug discovery, quantum chemistry itself must scale. ChemAlive is developing a high throughput solution to address reaction prediction (screening) at the lead (cloud computations) and library (machine learning) scale."

June, 2018

ChemAlive makes slot 13 of the disrupt100 list of top disruptive companies worldwide

Thanks so much to Founders Factory for arranging this event

June, 2018

ChemAlive invited to 10 Downing Street as a leading tech company to an address by UK Prime Minister on Tech in Britain

Thanks so much to Founders Factory for arranging this event

June, 2018

ChemAlive is a Finalist at the AI Rising Stars Competition

Pitching its service for chemical data model built on advanced machine learning algorithms to speed up access to reliable quantum chemical data. Great event hosted by Founders Factory in Watford, England.

April, 2018

Best Presentation in Session at ACS Meeting

The joint manuscript between Aramco Services Center and ChemAlive has been awarded best presentation in session at the National ACS Meeting, New Orleans, 2018.

March, 2018

ChemAlive Joins Merck Accelerator in Darmstadt, Germany, to Build Pilot Project

ChemAlive has won entry into the Merck accelerator to execute pilot projects and engagement for 30,000 Euro in funding

March, 2018

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ChemAlive's CEO Gives Lecture at UCLA

Peter returns as an alumnus to give a lecture on ChemAlive activities to the UCLA chemistry department with focus on turning chemical technology into deeptech business

February, 2018

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ChemAlive Releases White Paper

High Throughput Quantum Chemistry for Drug Discovery - Towards Reaction Screening - was published as a white paper on BioPharmaTrend.com a leading channel for drug discovery, pharma and biotech viewpoints.

January, 2018

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ChemAlive Receives CTI (InnosuisseGrant

ChemAlive have been awarded a InnoSuisse Grant jointly with academic partners EPFL and UniBasel. Starting in Q2, 2018 the project will run for 1.5 years through 2019.

December, 2017

Slush: Climate Impact Battle

ChemAlive made top 10 of the Climate-KIC start-ups Europe wide to present at the SLUSH investor conference in Helsinki.

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November, 2017

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MassChallenge Gold Winners

On Thursday 16th November, ChemAlive were announced as Gold Winners of the MassChallenge start-up competition!

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October, 2017

ChemAlive_JACS

Publication: Journal of American Chemical Society

DOI: 10.1021/jacs.7b07053

Gels produced with dynamic polymers are broken down to liquids after the addition of metal salts. NMR studies and DFT calculations reveal that the  energetic landscape render stable nonequilibrium products. These species remain stable in the liquid phase at room temperature but convert to gels upon heating.  Controlled gel times dictated by the thermodynamics and kinetics of the system were achieved harnessing self-healing properties and triggered release functionality.

 

October, 2016

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ChemAlive Enters Climate-KIC Accelerator

EIT Climate-KIC is a European knowledge and innovation community, working towards a prosperous, inclusive, climate-resilient society founded on a circular, zero-carbon economy