Lecture: Prof. G. Stock, Dr. S. Wolf

Wahlpflichfach Bachelor, Elective Subjects Master (9 CP)

4 SWS: Wednesday 12 - 14, HS II, Thursday 10 - 12, SR Gustav-Mie-Haus

1. Lecture: Wednesday, 23.10.2019

Exercises (Computer Lab): Dr. S. Wolf

 

Organization

Material

Registration for computer exercises

 

Synopsis: Recent advances in theoretical and computational sciences have made it possible to achieve a "first principles" description of complex phenomena, such as the dynamical properties of materials and the functional motion of biomolecules. To this end, the lecture aims to provide an introduction into basic computational strategies such as molecular dynamics and Monte-Carlo simulations. The lessons are accompanied by computer exercises, which provide an hands-on experience of the topics.

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Preliminary Program

I. Introduction

• First principles description
• From quantum to classical mechanics
• Statistical description and probability
• Statistical mechanics in a nutshell
• Emergent complexity of dynamics

II. Simulation Approach

• Probability distributions and averages
• Monte-Carlo method
• Molecular dynamics simulations
• Sampling problem
• The force field
• Time-dependent phenomena
• Analysis techniques

III. Applications

• The miracles of liquid water
• Folding and functioning of proteins
• Drugs at work
• TBC

Literature:

• H.J.C. Berendsen: Simulating the Physical World
• D. Frenkel, B. Smit: Understanding Molecular Simulation