TY - JOUR
T1 - Multiscale modeling for complex chemical systems
T2 - Highlights about the Nobel Prize in Chemistry 2013
AU - Estrada-Tejedor, Roger
AU - Ros-Blanco, Laia
AU - Closa, Jordi Teixidó
PY - 2014
Y1 - 2014
N2 - The Nobel Prize in Chemistry 2013 was awarded jointly to Martin Karplus, Michael Levitt and Arieh Warshel for the development of multiscale models for complex chemical systems. From the simplest approximation of molecular mechanics (MM) to quantum mechanics (QM), computational techniques allow simulating a great variety of chemical systems. Combined QM/MM methodologies, however, are the best consensus for treating complex biological systems. Herein we review the theoretical basis of QM/MM methods and their applications during the last twenty years.
AB - The Nobel Prize in Chemistry 2013 was awarded jointly to Martin Karplus, Michael Levitt and Arieh Warshel for the development of multiscale models for complex chemical systems. From the simplest approximation of molecular mechanics (MM) to quantum mechanics (QM), computational techniques allow simulating a great variety of chemical systems. Combined QM/MM methodologies, however, are the best consensus for treating complex biological systems. Herein we review the theoretical basis of QM/MM methods and their applications during the last twenty years.
KW - Molecular modeling
KW - Nobel Prize
KW - QM/MM
UR - http://www.scopus.com/inward/record.url?scp=84904411689&partnerID=8YFLogxK
UR - https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=pure_univeritat_ramon_llull&SrcAuth=WosAPI&KeyUT=WOS:000338816500001&DestLinkType=FullRecord&DestApp=WOS_CPL
M3 - Article
AN - SCOPUS:84904411689
SN - 0001-9704
VL - 71
SP - 89
EP - 94
JO - Afinidad
JF - Afinidad
IS - 566
ER -