کاربرد روش های مکانیک کوانتومی نیمه تجربی در تخمین برهمکنش های مولکول های زیستی

نوع مقاله : مروری

نویسندگان

1 مرکز پژوهشات بیوشیمی بیوفیزیک، دانشگاه تهران، تهران، ایران

2 گروه شیمی فیزیک، پژوهشکده توسعه فرایندهای شیمیایی، پژوهشگاه شیمی و مهندسی شیمی ایران، تهران، ایران

چکیده

باوجود پیشرفت­های چشمگیر در ابزار آزمایشگاهی و روش های محاسباتی برای اندازه گیری برهمکنش های کوچک مولکول­ ها با پروتئین­ ها و درشت­ مولکول های زیستی،  تخمین انرژی آزاد اتصال کمپلکس ها و آرایش هندسی آ­­­­­ن­ها، همچنان جزء مسئله­ های پرچالش باقی مانده است. به طور کلی برهمکنش­ های غیرکووالانسی نقش کلیدی در زیست­ شیمی دارند. توصیف نظری و محاسباتی برهمکنش های غیرکووالانسی به­ خاطر اثرهای کوانتومی دخیل در این برهمکنش­ ها کار آسانی نیست. توصیف درست این برهمکنش ها نیازمند درنظر گرفتن سهم های کوانتومی در انرژی­ های برهمکنش و به­ کارگیری یک مجموعه پایه اربیتال اتمی گسترده است. در دهه­ های 1970 و 1980 روش های مکانیک کوانتومی  نیمه تجربی، یکی از روش مناسب و کارآمد در مطالعه خواص حالت پایه ترکیبات شیمیایی بوده است. از دهه 1990 میلادی به بعد، این روش ها به طور گسترده­ای توسعه یافته و با تعریف توابع و پارامترهای جدید، دقت و صحت­شان در مقایسه با روش­ های دقیق­تر " از آغاز" و " نظریه تابعیت چگالی"  که حداقل به اندازه سه مرتبه بزرگی هزینه برتر هستند، بهبود یافته است. امروزه استفاده از ‏روش های سریع و کارآمد مکانیک کوانتومی نیمه تجربی برای محاسبه خواص الکترونی مولکول­ های بزرگ و سامانه های زیستی، بسیار متداول و ضرورتی انکار ناپذیر شده است. در سال­ های اخیر، رنسانسی در روش­ های مکانیک کوانتومی نیمه تجربی اتفاق افتاده است و آن­ را متحول کرده است.  این مقاله مروری به سیر تکاملی روش های مکانیک کوانتومی نیمه تجربی، برخی از کاربردها و موفقیت­ های این روش در به کارگیری در سامانه ­های گوناگون، به ویژه در برهمکنش مولکول­ های زیستی و همچین ارزیابی جایگاه این روش در بین انواع دیگر روش­ های محاسباتی مانند مکانیک مولکولی، نظریه تابع موج و رهیافت­ های نظریه تابعیت چگالی می­ پردازد.

کلیدواژه‌ها

موضوعات

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