Warshel, Arieh

Computer modeling of chemical reactions in enzymes and solutions / Arieh Warshel. p. cm. 

An interesting alternative that combines the advantages of both classical and quantum mechanics is to use hybrid QM/MM models, first introduced by Arieh Warshel for modeling enzymatic reactions [7]. Here, the chemical species at the active site are treated using high-level (and therefore expensive) QM models, which are coupled to a force field that describes the reaction environment. Hybrid models can thus take into account solvent effects in homogeneous catalysis, support structure and interface effects in heterogeneous catalysis, and enzyme structure effects in biocatalysis. 

Arieh Warshel, Computer Modeling of Chemical Reactions in Enzymes and Solutions, Wiley, New York, 1991. 

Gabor Naray-Szabo and Arieh Warshel, Computational Approaches to Biochemical Reactivity, in Understanding Chem. React., Vol. 19, Kluwer, Dordrecht, 1997. 

Much of the material in this review was taken from previously published articles involving at least one of the authors. For lysozyme, references (Brooks and Karplus 1985 Post and Karplus 1986 Karplus and Post 1996) were used for RNase A reference (Haydock et al. 1990) was used for carboxypeptidase A (Stote and Karplus 1995) was used and for triosephosphate isomerase, (Joseph et al. 1990) was used. We thank Arieh Warshel for a careful reading of the manuscript. The work was supported in part by a grant from the National Science Foundation to Harvard University. MK is the Theodore William Richards Professor of Chemistry at Harvard University and a Professeur Conventione at the Universite Louis Pasteur in Strasbourg, France. RS is a Charge de Recherche in the CNRS and AD is a Maitre de Conferences at the Universite Louis Pasteur in Strasbourg France. 

Sonja Braun-Sand, Mats H.M. Olsson and Arieh Warshel ... 

Acknowledgments We would like to thank Arieh Warshel and Marek Strajbl for kindly providing their structures of the ODCase reactants and intermediates. We would also like to thank the National Supercomputer Center (Sweden) for a generous grant of computer... 

The strategy of developing physics-based CG model for proteins, which was originally suggested by Arieh Warshel and Michael... 

Sason Which was recently acknowledged by the awarding of the 2013 Nobel Prize in Chemistry to Martin Karplus, Michael Levitt, and Arieh Warshel for developing computer-based methods that allow chemists to calculate the properties, reactions, and dynamics of proteins. 

Hodak H The Nobel prize in chemistry 2013 for the development of multiscale models of complex chemical systems a tribute to martin karplus, Michael Levitt and arieh warshel, JMol Biol 426(l) l-3, 2014. 

Finally, the special event should be mentioned here as the scientific and public recognition of achievements of computational chemistry over the last decades and its great prospects in the future the Nobel Prize in Chemistry 2013 awarded jointly to Martin Karplus, Michael Levitt and Arieh Warshel for the development of multiscale models for complex chemical systems . Inter alia, the lairreates laid the foimdation for the modem QM/MM approach [118] based nowadays on the ab initio or DFT and MM/MD approaches. There is no doubt that the extent of the DFT constituent will grow, increasing the reliability of the method by modehng enzyme-inhibitor reactions. 

Consequently, electrons often are treated (at least partly) quantum-mechanically in theoretical chemistry except for very large systems (in the field of Molecular Mechanics ). However, if the motion of the nuclei is added to the description of the system it is generally achieved through a classical treatment by solving Newton s equations, i.e., classically. This is the field known as Molecular Dynamics [13] (the development of models in this field has earned the Nobel prize in Chemistry to Martin Karplus, Michael Levitt, and Arieh Warshel in 2013). There are good reasons to support this strategy. The nuclei have a much larger mass than the electrons, and. 

Martin Karplus, Michael Levitt, Arieh Warshel 1956 Sir Cyril Hinshelwood, Nikolay Semenov... 

Finally, the coupling of an elaborated quanmm description of a chemically important subsystem with the rest of the system described at a lower level such as the classical mechanical one or even the continuum allowed the development of multiscale models for the treatment of the complex systems considered above. These methodologies represent a real scientific advance which has been recently acknowledged by the Nobel prize awarded to Martin Karplus, Michael Levitt, and Arieh Warshel. 

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