Computational enzymology: modelling the mechanisms of biological catalysts.
نویسنده
چکیده
Simulations and modelling [e.g. with combined QM/MM (quantum mechanics/molecular mechanics) methods] are increasingly important in investigations of enzyme-catalysed reaction mechanisms. Calculations offer the potential of uniquely detailed, atomic-level insight into the fundamental processes of biological catalysis. Highly accurate methods promise quantitative comparison with experiments, and reliable predictions of mechanisms, revolutionizing enzymology.
منابع مشابه
Nanofluids for Heat Transfer Enhancement – A Review
A nanofluid is a dilute liquid suspension of particles with at least one critical dimension smaller than ~100 nm. Research works so far suggest that nanofluids offer excellent heat transfer enhancement over conventional base fluids. The enhancement depends on several factors such as particle shape, particle size distribution, volume fraction of nanoparticles, temperature, pH, and thermal conduc...
متن کاملKinetic Study and Modelling of n-Heptane Reforming Process over Pt/Zr-HMS/HZSM-5 Composite Catalysts
Pt/Zr(x)-HMS/HZSM-5 catalysts with various Si/Zr ratios (as x) were used for investigation of the kinetics of n-heptane reforming process under 350 - 450 oC reaction temperature, 35 to 80 ml min-1 flowing rate of hydrogen and 2 to 5 ml h-1 flowing rate of n-heptane. In the present work, two kinetics (power law and Langmuir - Hinshelwood) models were selected and examined to describe the kinetic...
متن کاملIn silico enzyme modelling
The 2013 Nobel Prize in Chemistry went to Martin Karplus, Michael Levitt and Arieh Warshel for their pioneering work on computer modelling, specifically, the 'development of multiscale models of complex chemical systems' (1). This award not only recognises the critical contributions by the three laureates to the field of molecular simulations, but also underscores the broad impact that computer...
متن کاملKinetic Modelling of Methanol to Propylene Process on Cerium-hierarchical SAPO-34 Catalyst
In this paper, conventional SAPO-34 and Cerium Hierarchical SAPO-34 zeolites are synthesized using a hydrothermal method for methanol-to-propylene (MTP) reaction. The Ce-H-SAPO-34 catalyst shows a slightly larger crystal size, bimodal pore size distribution (microporous and mesoporous) and lower surface acidity compared to conventional SAPO-34 catalysts. According to these physicochemical prope...
متن کاملBioconductor: an open source framework for bioinformatics and computational biology.
This chapter describes the Bioconductor project and details of its open source facilities for analysis of microarray and other high-throughput biological experiments. Particular attention is paid to concepts of container and workflow design, connections of biological metadata to statistical analysis products, support for statistical quality assessment, and calibration of inference uncertainty m...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید
ثبت ناماگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید
ورودعنوان ژورنال:
- Biochemical Society transactions
دوره 36 Pt 1 شماره
صفحات -
تاریخ انتشار 2008