In this lecture, we describe the challenges in simulating water and introduce both explicit and implicit approaches. We also briefly describe protein structure, the Levinthal paradox, and simulations of proteins and protein structure using First Principles approaches and Monte Carlo sampling.

Researchers should cite this work as follows:

• Elif Ertekin; Jeffrey C Grossman (2008), "Computational Nanoscience, Lecture 27: Simulating Water and Examples in Computational Biology," http://nanohub.org/resources/4576.

1. bio simulation 1
2. computational materials 1
3. computational science/engineering 1
4. Monte Carlo 1
5. proteins 1