Reactive molecular dynamics: From small molecules to proteins

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Reactive molecular dynamics: From small molecules to proteins

JournalArticle (Originalarbeit in einer wissenschaftlichen Zeitschrift)

ID	4527439
Author(s)	Meuwly, Markus
Author(s) at UniBasel	Meuwly, Markus
Year	2019
Title	Reactive molecular dynamics: From small molecules to proteins
Journal	WIREs: Computational Molecular Science
Volume	9
Number	1
Pages / Article-Number	e1386
Abstract	The current status of reactive molecular dynamics (MD) simulations is summarized. Both, methodological aspects and applications to problems ranging from gas phase reaction dynamics to ligand-binding in solvated proteins are discussed, focusing on extracting information from simulations that cannot easily be obtained from experiments alone. One specific example is the structural interpretation of the ligand rebinding time scales extracted from state-of-the art time-resolved experiments. Atomistic simulations employing validated reactive interaction potentials are capable of providing structural information about the time scales involved. Both, merits and shortcomings of the various methods are discussed and the outlook summarizes possible future avenues such as reactive potentials based on machine learning techniques.
Publisher	Wiley
ISSN/ISBN	1759-0884
edoc-URL	https://edoc.unibas.ch/94202/
Full Text on edoc	No
Digital Object Identifier DOI	10.1002/wcms.1386
ISI-Number	WOS:000453863800003
Document type (ISI)	Review

02/05/2024

Research Database / FORSCHUNGSDATENBANK