Molecular Modelling

Computer molecular modeling using force field is efficient tool for simulating structures containing large number atoms (in the order of tens of thousands). Bonds and atoms are described as springs and rigid spheres, respectively. Therefore, simulation time and computational difficulty are significantly reduced. Frequent task is to find the lowest potential energy of the system and the corresponding structure, or to determine the non-bond interactions. The Materials Studio modeling environment is suitable also for other tasks, e.g., simulation of diffraction patterns.




Biovia Materials Studio modeling environment
•       molecular mechanics and molecular dynamics
•       modules Forcite, Discover, Reflex, etc.
•       study of phyllosilicate-based and carbon-based nanocomposites