Molecular Dynamics Software

Molecular Dynamics (MD) is a computer simulation method that models the movements and interactions of atoms and molecules over time. It involves solving the classical equations of motion for each particle, and takes into account their mutual interactions, over a short time step, in order to obtain the time evolution of the system. The method uses mathematical algorithms to model the forces between atoms and molecules, and to track their movements based on the laws of classical mechanics. It has been used in the study of physical and chemical processes in a wide range of fields, including materials science, biochemistry, and pharmaceuticals.

Software Used for Molecular Dynamics Simulations
Abalone (molecular mechanics) Comparison of software for molecular mechanics modeling
AMBER Molecular Modelling Toolkit
Amsterdam Density Functional Ms2 (software)
Ascalaph Designer NAMD
Avizo (software) Comparison of nucleic acid simulation software
Car–Parrinello molecular dynamics OpenAtom
CP2K Orac (MD program)
D. E. Shaw Research PLUMED
Desmond (software) Pydlpoly
Folding@home Q (software)
GROMACS SHARC molecular dynamics software
GROMOS Tinker (software)
List of Folding@home cores Winmostar
MacroModel X-PLOR
MBN Explorer XMD
Molecular design software

Our molecular dynamics simulations provide accurate approximations of the behavior of real molecules, which have proven to be very useful for understanding the different stages of drug development. We can also analyze these results for you. If you are interested in our services, please contact us for more detailed information.

* For Research Use Only.