Editing Structural bioinformatics (section)

== Molecular dynamics ==
[[File:Molecular dynamics of a glucose-tolerant β-Glucosidase.gif|thumb|Example: molecular dynamics of a glucose-tolerant β-Glucosidase<ref>{{cite journal | vauthors = Costa LS, Mariano DC, Rocha RE, Kraml J, Silveira CH, Liedl KR, de Melo-Minardi RC, Lima LH | display-authors = 6 | title = Molecular Dynamics Gives New Insights into the Glucose Tolerance and Inhibition Mechanisms on β-Glucosidases | journal = Molecules | volume = 24 | issue = 18 | pages = 3215 | date = September 2019 | pmid = 31487855 | pmc = 6766793 | doi = 10.3390/molecules24183215 | doi-access = free }}</ref>]]
[[Molecular dynamics]] (MD) is a computational method for simulating interactions between [[molecule]]s and their atoms during a given period of time.<ref>{{Cite journal| vauthors = Alder BJ, Wainwright TE |date=August 1959|title=Studies in Molecular Dynamics. I. General Method|journal=The Journal of Chemical Physics|language=en|volume=31|issue=2|pages=459–466|doi=10.1063/1.1730376|bibcode=1959JChPh..31..459A|issn=0021-9606}}</ref> This method allows the observation of the behavior of molecules and their interactions, considering the system as a whole. To calculate the behavior of the systems and, thus, determine the trajectories, an MD can use [[Newton's laws of motion|Newton's equation of motion]], in addition to using [[molecular mechanics]] methods to estimate the forces that occur between particles ([[force field (chemistry)|force fields]]).<ref>{{Cite journal|last=Yousif|first=Ragheed Hussam|date=2020|title=Exploring the Molecular Interactions between Neoculin and the Human Sweet Taste Receptors through Computational Approaches|url=http://www.ukm.my/jsm/pdf_files/SM-PDF-49-3-2020/ARTIKEL_6.pdf|journal=Sains Malaysiana|volume=49|issue=3|pages=517–525|doi=10.17576/jsm-2020-4903-06|doi-access=free}}</ref>