Atomic-Scale Modeling: Fundamentals

In course

Description

This lecture provides an introduction to atomic-scale modeling, focusing on the computational perspective to turn equations into predictions. It covers fundamental concepts in materials science and guides students in making predictions for simple materials. Additionally, the lecture aims to improve programming skills in Python through domain-relevant examples, including hands-on Jupiter exercises with interactive widgets and small programming exercises.

Instructor

Official source

https://mediaspace.epfl.ch/media/0_w67le69a

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Related concepts (20)

Python (programming language)

Python is a high-level, general-purpose programming language. Its design philosophy emphasizes code readability with the use of significant indentation. Python is dynamically typed and garbage-collected. It supports multiple programming paradigms, including structured (particularly procedural), object-oriented and functional programming. It is often described as a "batteries included" language due to its comprehensive standard library.

Orange (software)

Orange is an open-source data visualization, machine learning and data mining toolkit. It features a visual programming front-end for explorative qualitative data analysis and interactive data visualization. Orange is a component-based visual programming software package for data visualization, machine learning, data mining, and data analysis. Orange components are called widgets. They range from simple data visualization, subset selection, and preprocessing to empirical evaluation of learning algorithms and predictive modeling.

Python syntax and semantics

The syntax of the Python programming language is the set of rules that defines how a Python program will be written and interpreted (by both the runtime system and by human readers). The Python language has many similarities to Perl, C, and Java. However, there are some definite differences between the languages. It supports multiple programming paradigms, including structured, object-oriented programming, and functional programming, and boasts a dynamic type system and automatic memory management.

History of Python

Python (programming language) The programming language Python was conceived in the late 1980s, and its implementation was started in December 1989 by Guido van Rossum at CWI in the Netherlands as a successor to ABC capable of exception handling and interfacing with the Amoeba operating system. Van Rossum is Python's principal author, and his continuing central role in deciding the direction of Python is reflected in the title given to him by the Python community, Benevolent Dictator for Life (BDFL).

Homology modeling

Homology modeling, also known as comparative modeling of protein, refers to constructing an atomic-resolution model of the "target" protein from its amino acid sequence and an experimental three-dimensional structure of a related homologous protein (the "template"). Homology modeling relies on the identification of one or more known protein structures likely to resemble the structure of the query sequence, and on the production of an alignment that maps residues in the query sequence to residues in the template sequence.