Protocols for State-of-the-art Molecular Dynamics Simulations
Biomolecular processes rely on a variety of dynamic interactions between proteins, ligands, solvents and ions. Often, the specifics of these interactions are difficult to capture via physical experimentation alone due to the short time scales over which they occur. Simulation can help elucidate the energetics of these processes, providing insight into their mechanism of action and properties.
BIOVIA Discovery Studio utilizes best in-class molecular simulation programs, NAMD and CHARMm. Furthermore, Gaussian accelerated Molecular Dynamics (GaMD) is also implemented in the latest release of Discovery Studio for simultaneous unconstrained enhanced sampling and free energy calculations.
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