Avogadro v2 Tutorial: propranolol from scratch

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Authors: José A. Dobado
Cited by: 0

Abstract

Learn how to use Avogadro v2 to build and optimize the propranolol molecule from scratch. This step-by-step tutorial walks through the complete molecular construction process, starting with the partial optimization of a naphthalene fragment and progressively extending the structure atom by atom until the full molecule is assembled and globally optimized. In this video, you will learn: How to construct the naphthalene core of propranolol in Avogadro v2.How to perform a partial geometry optimization on a molecular fragment.How to continue building the molecule atom by atom, adding functional groups and side chains.How to carry out a full geometry optimization of the completed propranolol structure.Best practices for molecular modeling and structural refinement in Avogadro v2. Ideal for chemistry students, researchers, and anyone interested in molecular modeling, computational chemistry, and drug structure construction.

Fields of Study & Subjects

Computational Drug Discovery Methods Advanced Chemical Physics Studies Advanced Physical and Chemical Molecular Interactions

Publication details

Journal / source
Zenodo (CERN European Organization for Nuclear Research)
Publication date
24 February 2026
Language
EN