Multiscale modeling: Difference between revisions

Revision as of 08:24, 18 December 2023

Revision as of 08:24, 18 December 2023

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The aforementioned DOE multiscale modeling efforts were hierarchical in nature. The first concurrent multiscale model occurred when Michael Ortiz (Caltech) took the molecular dynamics code Dynamo, developed by [[Michael Baskes|Mike Baskes]] at Sandia National Labs, and with his students embedded it into a finite element code for the first time.<ref>{{Cite journal|title = Quasicontinuum Analysis of Defects in Solids|journal = Philosophical Magazine A|date = 1996-09-27|pages = 1529–1563|volume = 73|issue = 6|doi = 10.1080/01418619608243000|first1 = E.B.|last1 =Tadmore|first2 = M.|last2 = Ortiz|first3 = R.|last3 = Phillips|bibcode = 1996PMagA..73.1529T }}</ref> [[Martin Karplus]], [[Michael Levitt]], and [[Arieh Warshel]] 2013received were awarded athe Nobel Prize in Chemistry in 2013 for the development of a multiscale model method using both classical and quantum mechanical theory which were used to model large complex chemical systems and reactions.<ref name=":0" /><ref name=":1">{{Cite journal|last=Karplus|first=Martin|date=2014-09-15|title=Development of Multiscale Models for Complex Chemical Systems: From H+H2 to Biomolecules (Nobel Lecture)|journal=Angewandte Chemie International Edition|language=en|volume=53|issue=38|pages=9992–10005|doi=10.1002/anie.201403924|pmid=25066036|issn=1521-3773}}</ref><ref name=":2">{{Cite journal|last=Warshel|first=Arieh|date=2014-09-15|title=Multiscale Modeling of Biological Functions: From Enzymes to Molecular Machines (Nobel Lecture)|journal=Angewandte Chemie International Edition|language=en|volume=53|issue=38|pages=10020–10031|doi=10.1002/anie.201403689|issn=1521-3773|pmid=25060243|pmc=4948593}}</ref>

==Areas of research==