Kia Balali-Mood

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The microsomal, membrane-bound, human cytochrome P450 (CYP) 2C9 is a liver-specific monooxygenase essential for drug metabolism. CYPs require electron transfer from the membrane-bound CYP reductase (CPR) for catalysis. The structural details and functional relevance of the CYP-membrane interaction are not understood. From multiple coarse grained molecular(More)
Biomolecular simulations play a key role in the study of complex biological processes at microscopic levels in which macromolecules such as proteins are involved. The simulations are usually computationally demanding and no single method can achieve all levels of details. Thus, the simulations at different levels need to be integrated to jointly manifest(More)
Biomolecular simulations have been particularly useful in providing atomic-level insights into biological processes. The simulations can be conducted at atomistic or coarse-grained resolution. An atomistic simulation can model atomic details of a biological process but is computation-ally expensive. A coarse-grained simulation is time-efficient but cannot(More)
Circular Dichroism (CD) spectroscopy is a powerful method for investigating conformational changes in proteins and therefore has numerous applications in structural and molecular biology. Here a computational investigation of the CD spectrum of the Human Carbonic Anhydrase II (HCAII), with main focus on the near-UV CD spectra of the wild-type enzyme and it(More)
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