Evaluation of Semi-Empirical Methods for pi-conjugation Energy Profiles for proteins

سال انتشار: 1395
نوع سند: مقاله کنفرانسی
زبان: انگلیسی
مشاهده: 452

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تاریخ نمایه سازی: 7 اسفند 1396

چکیده مقاله:

This century has been an adventure for biochemists to understand protein folding and biomolecularinteractions using NMR and X-ray spectroscopy methods.1,2 Quantum chemical methods, as acompliment to experiment, offer a deeper insight into understanding structural and energetic featuresinteraction and folding phenomenon.3 The large size of biomolecules, however, limits the applicability ofbenchmark methods used in small molecule systems. Semi-empirical methods, which use Hartree-Fockformalism with approximations driven from experimental data, are one solution to this problem bydecreasing the cost of calculations substantially. In this research and our studies, we assess the ability ofsemi-empirical4 methods in predicting the energy profile of pi-conjugated systems and their derivatives.These interactions are important since they determine secondary, tertiary and quaternary structures ofproteins by determining the amide geometry, i.e. the out-of-plane twist. Based on the research we canstudy these interactions by computational chemistry which leads to Careful examination interactions.


Ali Kakeshpour

Department of Chemistry, University of Tehtan, Tehtan, Iran

Fatemeh Pirani

Department of Chemistry, University of University of Zabol, Zabol, Iran