Nextmol combines the
power of atomic scale models
& data-driven science for
Computational Chemistry

Cutting edge digital
technologies for your R&D

Accuracy and universal applicability with individual atoms and characterization of chemicals on the most fundamental level.

Nextmol incorporates multiple levels of theory to cover a broad range of physico-chemical phenomena.

Our Machine Learning algorithms can be trained with your experimental data or with simulation- generated data.

Nextmol uses High Performance Computing to provide its clients the most advanced hardware.

Characterize molecules that have not been synthesized yet
Simulate conditions that are hard to reach experimentally (e.g. high temperature or pressure)
Predict the most promising candidate molecules
Find out the reason-why for any experiment failure at the lab
Understand the relevant chemical space and priorize the experimental work to cover this space
Identify structure-activity relationships

1

Predicting the Glass Transition Temperature of Biopolymers via High-Throughput Molecular Dynamics Simulations and Machine Learning, ACS Applied Polymer Materials (2024), 6, 8, 4449–4461 https://pubs.acs.org/doi/full/10.1021/acsapm.3c03040
2

Ranking the Efficiency of Gas Hydrate Anti-agglomerants through Molecular Dynamic Simulations, J. Phys. Chem. B (2021), 125, 1487−1502, https://pubs.acs.org/doi/10.1021/acs.jpcb.0c08969
3

Molecular Dynamics Simulations of Asphaltene Aggregation: Machine-Learning Identification of Representative Molecules, Molecular Polydispersity, and Inhibitor Performance, ACS Omega (2023), 8, 5, 4862–4877, https://pubs.acs.org/doi/10.1021/acsomega.2c07120
4

Molecular Simulations of Surfactant Adsorption on Iron Oxide from Hydrocarbon Solvents, Langmuir (2021), 37, 50, 14582–14596, https://pubs.acs.org/doi/10.1021/acs.langmuir.1c02133
5

Size dependence of the dissociation process of spherical hydrate particles via microsecond molecular dynamics simulations, Phys. Chem. Chem. Phys. (2021), 23, 11180, https://pubs.rsc.org/en/content/articlelanding/2021/CP/D1CP01223A
6

Assessing the effect of a liquid water layer on the adsorption of hydrate antiagglomerants using molecular simulations, J. Chem. Phys. 157, 094703 (2022); https://doi.org/10.1063/5.0100260
7

Enthalpy of dissociation of the mixed methane + propane sII hydrate along the three-phase equilibrium line, Molecular Physics (2023), https://doi.org/10.1080/00268976.2023.2276904