Application of Hartree-Fock Method for Modeling of Bioactive Molecules Using SAR and QSPR
Application of Hartree-Fock Method for Modeling of Bioactive Molecules Using SAR and QSPR作者机构：Laboratory of Modeling and Computational Chemistry Federal University of Amapá Macapá Brazil Laboratory of Modeling and Computational Chemistry Federal University of Amapá Macapá Brazil Laboratory of Drug Research School of Pharmaceutical Sciences Federal University of Amapá Macapá Brazil Laboratory of Modeling and Computational Chemistry Federal University of Amapá Macapá Brazil Institute of Technology Federal University of Pará Belém Brazil Laboratory of Modeling and Computational Chemistry Federal University of Amapá Macapá Brazil Postgraduate Program in Biotechnology and Biodiversity-Network BIONORTE Campus Universitário Marco Zero Macapá Brazil Laboratory of Modeling and Computational Chemistry Federal University of Amapá Macapá Brazil Postgraduate Program in Biotechnology and Biodiversity-Network BIONORTE Campus Universitário Marco Zero Macapá Brazil Laboratory of Drug Research School of Pharmaceutical Sciences Federal University of Amapá Macapá Brazil Laboratory of Modeling and Computational Chemistry Federal University of Amapá Macapá Brazil Postgraduate Program in Biotechnology and Biodiversity-Network BIONORTE Campus Universitário Marco Zero Macapá Brazil Laboratory of Drug Research School of Pharmaceutical Sciences Federal University of Amapá Macapá Brazil Laboratory of Statistical and Computational Modeling University of the State of Amapá Macapá Brazil
出 版 物：《Computational Molecular Bioscience》 (计算分子生物学（英文）)
年 卷 期：2014年第4卷第1期
页 面：1-24页
主 题：Molecular Modeling Meps Maps Orbital Frontier Quantum Chemical Methods
摘 要：The central importance of quantum chemistry is to obtain solutions of the Schr?dinger equation for the accurate determination of the properties of atomic and molecular systems that occurred from the calculation of wave functions accurate for many diatomic and polyatomic molecules, using Self Consistent Field method (SCF). The application of quantum chemical methods in the study and planning of bioactive compounds has become a common practice nowadays. From the point of view of planning it is important to note, when it comes to the use of molecular modeling, a collective term that refers to methods and theoretical modeling and computational techniques to mimic the behavior of molecules, not intend to reach a bioactive molecule simply through the use of computer programs. The choice of method for energy minimization depends on factors related to the size of the molecule, parameters of availability, stored data and computational resources. Molecular models generated by the computer are the result of mathematical equations that estimate the positions and properties of the electrons and nuclei, the calculations exploit experimentally, the characteristics of a structure, providing a new perspective on the molecule. In this work we show that studies of Highest Occupied Molecular Orbital Energy (HOMO), Low Unoccupied Molecular Orbital Energy (LUMO) and Map of molecular electrostatic potential (MEP) using Hatree-Fock method with different basis sets (HF/3-21G*, HF/3-21G**, HF/6-31G, HF/6-31G*, HF/6-31G** and HF/6-311G), that are of great importance in modern chemistry, biochemistry, molecular biology, and other fields of knowledge of health sciences. In order to obtain a significant correlation, it is essential that the descriptors are used appropriately. Thus, the quantum chemical calculations are an attractive source of new molecular descriptors that can, in principle, express all the geometrical and electronic properties of molecules and their interactions with biological
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