Syllabus

Course Home

Lectures

I. Introduction

• Chronic beryllium disease
  • Beryllium
  • Respiratory System
  • Macrophages
• Background for discussion on disease, sources of beryllium, and most likely form of beryllium inhaled.
• Project 1: Structure of beryllium oxide and its surfaces
• Writing articles for publication
  • Journal of Physical Chemistry
  • Journal of Chemical Physics
  • Biochemistry
  • Biophysical Journal

II. Potential energy and surface structure

• Minima and saddle points
• Numerical Recipies (focus on 10.4 and 10.6)
• Nudged elastic band method
• Introduction to Linux

III. Moving on the potential energy surface

• Molecular dynamics and Monte Carlo (see handout)
• Gaussian Manual
• Gaussian Tutorial

IV. Including the solvent

V. Multiple equilibria

VI. Amino acids and pH

A proposal guide

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Maria A Gomez

Last modified: Sat Aug 9 08:12:36 EDT 2003