Multiscale modeling for complex chemical systems: Highlights about the Nobel Prize in Chemistry 2013
2014; Association of Chemists of the Chemical Institute of Sarria; Volume: 71; Issue: 566 Linguagem: Inglês
ISSN
2339-9686
AutoresRoger Estrada‐Tejedor, Laia Ros‐Blanco, Jordi Teixidó,
Tópico(s)Protein Structure and Dynamics
ResumoThe 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.
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