Table of ContentsDifferent Concepts of Molecular Structure There are some obvious differences... Compared to the Quantum Mechanical Model... Simplest structure representation describes... Note: Just knowing where the atoms are may not be enough Explicit connectivity, can clearify which atoms go together The absolute positions of the atoms depend on the orientation and position of x,y,z =0,0,0 Indeed, we only need the relative position of each atom to the others. Bond length, r, and the bond vector, R. The angle between three atoms (1,2 & 3): Such measurements give internal coordinates Some examples of atom typing... |
Author: John E. Wampler
References Mentioned on Slides: MM3 -Molecular mechanics references AMBER - AMBER molecular Modeling program references T. E. Creighton (1993), Proteins, Structure and Molecular Properties, W. H. Freeman & Company, New York. W. Saenger,(1984) Principles of Nucleic Acid Structure, Springer-Verlag, NY. |
