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Molecular Modeling

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

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Molecular Modeling

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  1. Molecular Modeling Ka-Lok Ng Asia University

  2. 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

  3. 40% on quiz, classwork, homework, class attendance  • Mid-term 30%, final exam. 30%

  4. 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).

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