The basic computational technique to perform molecular modeling is simulation, it has been applied for decades in academic research and only recently implemented with great success in the biotech/materials and pharma industry.

The crucial step at successful model setup is putting the right focus on the specific properties of designed material or process and their interrelation, depending on the final goal aimed to achieve. That, in turn, requires both the correct choice of simulation methods (Monte Carlo, Molecular dynamics, Non-equilibrium molecular dynamics, etc.) coupled with efficient computational techniques, and the careful selection of the most suitable force field models. Additionally to modeling of structural properties of the new materials, we also actively develop and deploy original house-made methods and algorithms for simulation of various reaction processes yielding cross-linked macromolecular structures.

The main task at molecular modeling is the creation of a parameterized model of atomistic/molecular process. The model despite inevitable simplification, should present sufficient understanding of the real macroscopic events and allows obtaining the accurate values of structural and thermodynamic characteristics of a new material within a feasible amount of computation. The implementation of this task cannot be automated and programmed in advance, and remains solely the competence of the molecular modeler specialist, even with the vast progress in commercial modeling packages/platforms, such as Materials Science | Schrödinger, QuantumATK-Atomistic Simulation Software etc.

Our team committed to handle the task of comprehensive parametrized models development, which is supposed to enhance the many fold R&D process at industrial companies by replacing the laboratory work with the cheap and fast computational experiments. Molecular simulation techniques might be very demanding for computational and software requirements. Our company is obliged to provide very high computational standards engaging simultaneously up to hundreds CPU/GPU units at various supercomputers architectures.