Molecular Modelling As A Service

Connecting mesoscopic simulations to quantum mechanics

Material X limited is a company registered in UK with number 12476085. Material X offers software for molecular modelling as a service. We believe that science should be accessible to every human being, this is why we use only open-source software. This is the reason why the MOLC model was implemented in the open-source codes LAMMPS and MOLTEMPLATE.

Material X provides consultancy on material science using a combination of molecular dynamics and electronic-structure methods. The scientific tools have been developed by the founders in the EU project EXTMOS, and already validated in several peer-reviewed publications.

The MX approach is based on the MOLC coarse-grained model. In a nutshell, atoms are replaced with large ellipsoidal particles increasing the computational efficiency and hiding the molecular structure, adding an additional level of security while deploying the software. The MOLC model includes short-range dispersion interactions and long-range electrostatic interactions. Bonded ellipsoids interact via an effective potential acting on their position and orientation simultaneously. As a result, the MOLC model delivers molecular morphology as accurate as traditional all-atom models, at a fraction of the cost. The MX approach is suitable to simulating molecular functional materials, such as organic semiconductors, liquid crystals, polymers, biomolecules, and multi-component systems.

Case Studies

Amorphous matrix organic semiconductors.

Drop-casting: evaporation of the solvent over a surface.

Amorphous and semi-crystalline polymers.

Interface between two organic semiconductors.

Scientific publications

1. MOLC. A reversible coarse grained approach using anisotropic beads for the modelling of organic functional materials (2019).

2. Design Rules to Maximize Charge-Carrier Mobility along Conjugated Polymer Chains (2020).

3. Moltemplate: A Tool for Ultra-Coarse-Grained Modeling of Complex Biological Matter and Soft Condensed Matter Physics (2020, Journal of Molecular Biology).

4. Peptoids as Chiral Stationary Phase for Liquid Chromatography: Insights from Molecular Dynamics Simulations (2020, submitted).