NEXTMOL Lab platform

Accelerate innovation with easy-to-adopt computational chemistry

Q: What chemistries are best suited to simulate in NEXTMOL Lab?

NEXTMOL Lab is a computational laboratory designed to test polymer and surfactant chemistries in silico. Other non-reactive chemistries could also be possible. Feel free to ask us.

Q: Do I need to be expert in computational chemistry to use NEXTMOL Lab?

No. The platform has been designed for chemists without computational chemistry skills. It complements the work of wet lab chemists with modeling and predictive capabilities for high-throughput screening of novel and existing molecules and in-depth characterization of formulations.

Q: Can NEXTMOL Lab simulate realistic formulations?

Yes, it can simulate realistic formulations with many ingredients. Through molecular modeling, it provides key insights to understand the behavior and mode of action of the different molecules, interactions between molecules, and synergistic / antagonistic and collective effects in formulations.

Q: What is NEXTMOL Lab used for?

NEXTMOL Lab is mainly used for high-throughput screening of novel and existing molecules and for in-depth characterization of formulations. Tell us about your application and we will advise you about the suitability of NEXTMOL Lab.

Q: How does NEXTMOL Lab leverage AI?

NEXTMOL Lab uses Machine Learning to visualize and understand the relevant chemical space, identify structure-activity relationships, and predict physico-chemical properties.

Q: What are the advantages of computational chemistry over wet lab experiments?

Computational chemistry has advantages over wet lab experimentation when the molecule(s) to characterize are not commercially available (for example, in the trial-and-error process to design new molecules or formulations); when experimental results are not conclusive or understandable; or when experiments are too long and expensive.

Q: What hardware do I need to run NEXTMOL Lab?

NEXTMOL Lab is Software-as-a-Service platform, this means that you access it through your web browser. Calculations are run in our infrastructure with the latest GPUs. You do not need to invest in your own hardware.

Q: Can I try NEXTMOL Lab?

Sure, contact us and our team will guide you through the trial process.

Start simulating today

The platform

Computational chemistry at your fingertips

Products

Discover NEXTMOL Lab’s solutions in molecular modeling and AI

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Draw your molecules in a chemical sketcher
Build homopolymers and copolymers (both block and random) of any size
Build many types of linear and branched polymers
Build ionic and non-ionic polymers

Characterize large and complex systems (such as formulations)
Obtain deep insights about the behavior and mode of action of the molecules
End-to-end: Create molecules, build systems, create workflows, execute jobs, analyze results

Visualize the relevant chemical space
Predict properties
Identify structure-activity relationships
Query pre-trained Machine Learning models
Train Machine Learning models with your experimental data or with simulation-generated data

With NEXTMOL Lab you can

Join the digital transformation with the latest molecular modeling & AI software platform

Characterize

molecules that have not been synthesized yet

Simulate

conditions that are hard to reach experimentally (e.g. high temperature or pressure)

Find out

the reason-why for any experiment failure at the lab

Understand

the relevant chemical space and prioritize the testing work to explore this space

Identify

structure-activity relationships

Predict

properties and the most promising candidate molecules

Talk to an expert

Solutions for diverse chemistries

From bulk to surfaces and interfaces

Polymers

Homopolymers and copolymers
Large and complex polymers and blends
Traditional and bio-based polymers
Properties: Glass transition temperature, radius of gyration, persistence length, solubility, density, viscosity, adsorption, Young’s modulus, hardness, friction coefficient, among others

Surfactants

Adsorption affinity
Formation of self-assembled surface films and micelles
Collective effects of adsorbed molecules
Competition for the surface, synergistic / antagonistic effects in formulations
Properties: Adsorption energy, surface tension, interfacial tension, wetting, aggregation, micelle formation, solubility, viscosity, among others

See applications

Do you have any questions?

Speak with our computational chemistry experts

And transform your chemical R&D process today

Request a demo

Frequently Asked Questions

Can’t find the question you are looking for? Book a call with one of our experts and we will help you.

Book a call

What chemistries are best suited to simulate in NEXTMOL Lab? +

Do I need to be expert in computational chemistry to use NEXTMOL Lab? +

Can NEXTMOL Lab simulate realistic formulations? +

What is NEXTMOL Lab used for? +

How does NEXTMOL Lab leverage AI? +

What are the advantages of computational chemistry over wet lab experiments? +

What hardware do I need to run NEXTMOL Lab? +

Can I try NEXTMOL Lab? +