Introduction:

What is MMDD..?

To model and investigate the behavior of molecules, from small chemical systems to huge biological molecules and material assemblies, theoretical and computational approaches have been developed.

Computational chemistry, drug development, computational biology, and materials science are some of the application areas for molecular modeling.

 Simulation is the fundamental computational method used in molecular modeling.

Techniques for molecular simulation need for certain additional computational and software requirements.

One part of molecular modeling is molecular mechanics, which uses Newtonian mechanics to describe the physical underpinnings of the models.

Atoms (with their nucleus and electrons) are commonly represented in molecular models as point charges with a corresponding mass.

Van der Waals forces and spring-like interactions, which reflect chemical bonds, are used to describe interactions between nearby atoms.

The latter is frequently referred to as the Lennard-Jones potential. Based on Coulomb's law, the electrostatic interactions are calculated.

Atoms can be given velocities in dynamical simulations in addition to being given coordinates in internal or Cartesian space.

 

---- Summary ----

As of now you know all basics of Fold Structures.

• Salt bridges.

• Fold space.

• Fold structural classification.

• EGFR, EGF...

• etc..