Molecular Modeling Ka-Lok Ng Asia University

Topics to be covered Useful concepts in molecular modelling, useful mathematics Quantum mechanics and chemistry – Schrodinger equation, particle in a box molecular spectroscopy Protein folding Protein structure prediction – homology, threading, ab initio UNIX command Lecture by Ka-Lok Ng Force field – Charmm Force field – Amber Energy minimization – steepest descent Energy minimization – conjugate gradient Molecular simulation Lecture by Dr. K.J. Lee

40% on quiz, classwork, homework, class attendance Mid-term 30%, final exam. 30%

References Grant G.H. and Richard W. G. Computational chemistry Oxford University Press (1995) Leach A.R. Molecular modelling, principles and applications, 2nd. Ch. 1 and 10. Prentice Hall (2001) Urone P.P. college physics, 2nd ed. Chapter 27. Brookes/Cole Publishing (2001) Sybesma C. Biophysics, an introduction, Ch. 3. Kluwer Academic Publishers (1989).