Computational Chemistry Tools
Methods in Drug Discovery and Discovering Lead Molecules
First published: 28 April 2021
Abstract
This article expounds on some of the current computational tools and programs available and the best practices associated with their use. A high-level introduction, intended for both novices and the semi-experienced, focusing on the more common programs used in scientific literature is the scope of this article. Both classical and quantum techniques are described. Classical methodologies include molecular dynamics, Monte Carlo, energy minimization methods, molecular docking, low-mode, and homology modeling. Quantum chemistry techniques are also discussed, encompassing Hartree–Fock, Post-Hartree–Fock theories, and Density Functional Theory along with associated basis sets. A summary is provided to give a general overview of common modeling software and their functionality.
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