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Strategy for full geometry optimization of proteins with semi-empirical molecular orbital methods

○Hajime Muta（Basic Medical Science and Molecular Medicine, Tokai University School of Medicine），Noriaki Hirayama（Basic Medical Science and Molecular Medicine, Tokai University School of Medicine）

The structure-based drug design (SBDD) is widely accepted as a powerful tool in obtaining novel compounds that specifically bind the corresponding target molecule. The accurate molecular structure of the target molecule and a suitable method that can properly evaluate the interaction between the drug candidate and the target molecule is highly required to perform SBDD effectively. A molecular orbital calculation has been regarded as one of the most useful methods for the purpose. The recent advances in computer hardware and software technologies are now making this method a possible practical tool for drug design. Since the optimization of all atoms in the target molecule is particularly desirable for SBDD, appropriate protocols for the calculation should be developed. Using a semi-empirical molecular orbital software named LocalSCF, we have investigated several conditions appropriate for this purpose and developed a suitable protocol.