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A tutorial for molecular dynamics simulations using Amber package

Year: 2012

Type: article

Abstract: In this paper we present a tutorial for performing molecular dynamics calculations utilizing Amber package. Through it we explain the function of each step in a theoretical work of MD, thus enabling the application of acquired knowledge to other systems without many difficulties. For this tutorial, we simulated by MD and analyzed various geometrical and structual parameters for doxycycline, a potent antimicrobial agent.

Source: Orbital - The Electronic Journal of Chemistry

DOI: 10.17807/orbital.v4i3.330

Authors: Marcos Vinícius Rifon Garcia, Wivirkins N. Marciela, Roberto Da Silva Gomes, Marcos Serrou Do Amaral

Institution: Universidade Federal de Mato Grosso do Sul

Language: English

Topic: Computational Drug Discovery Methods

Subfield: Computational Theory and Mathematics

Field: Computer Science

Domain: Physical Sciences

Open Access status: diamond

OpenAlex ID: W1972560790

FWCI:

Cites: 1

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Related to: 10