Academic Journal
Hybrid QM/MM Car-Parrinello Simulations of Catalytic and Enzymatic Reactions
| العنوان: | Hybrid QM/MM Car-Parrinello Simulations of Catalytic and Enzymatic Reactions |
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| المؤلفون: | Maria Carola Colombo, Martin Zumstein, Joost VandeVondele, Marialore Sulpizi, Katrin Spiegel, Ute Röhrig, Stefano Piana, Patrick Maurer, Alessandra Magistrato, Alessandro Laio, Leonardo Guidoni, Ursula Röthlisberger |
| المصدر: | CHIMIA, Vol 56, Iss 1-2 (2002) |
| بيانات النشر: | Swiss Chemical Society, 2002. |
| سنة النشر: | 2002 |
| المجموعة: | LCC:Chemistry |
| مصطلحات موضوعية: | Car-parrinello first-principles molecular dynamics, Computational chemistry, Enantioselective catalysis, Enzymatic reactions, Qm/mm simulations, Chemistry, QD1-999 |
| الوصف: | First-principles molecular dynamics (Car-Parrinello) simulations based on density functional theory have emerged as a powerful tool for the study of physical, chemical and biological systems. At present, using parallel computers, systems of a few hundreds of atoms can be routinely investigated. By extending this method to a mixed quantum mechanical – molecular mechanical (QM/MM) hybrid scheme, the system size can be enlarged further. Such an approach is especially attractive for the in situ investigation of chemical reactions that occur in a complex and heterogeneous environment. Here, we review some recent applications of hybrid Car-Parrinello simulations of chemical and biological systems as illustrative examples of the current potential and limitations of this promising novel technique. |
| نوع الوثيقة: | article |
| وصف الملف: | electronic resource |
| اللغة: | German English French |
| تدمد: | 0009-4293 2673-2424 |
| Relation: | https://chimia.ch/chimia/article/view/3547; https://doaj.org/toc/0009-4293; https://doaj.org/toc/2673-2424 |
| DOI: | 10.2533/000942902777680865 |
| URL الوصول: | https://doaj.org/article/5102270b984c4ae387e77a374f58c0b7 |
| رقم الانضمام: | edsdoj.5102270b984c4ae387e77a374f58c0b7 |
| قاعدة البيانات: | Directory of Open Access Journals |
| تدمد: | 00094293 26732424 |
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| DOI: | 10.2533/000942902777680865 |