کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
10825891 1064685 2013 9 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
How to understand quantum chemical computations on DNA and RNA systems? A practical guide for non-specialists
موضوعات مرتبط
علوم زیستی و بیوفناوری بیوشیمی، ژنتیک و زیست شناسی مولکولی زیست شیمی
پیش نمایش صفحه اول مقاله
How to understand quantum chemical computations on DNA and RNA systems? A practical guide for non-specialists
چکیده انگلیسی
In this review primarily written for non-experts we explain basic methodological aspects and interpretation of modern quantum chemical (QM) computations applied to nucleic acids. We introduce current reference QM computations on small model systems consisting of dozens of atoms. Then we comment on recent advance of fast and accurate dispersion-corrected density functional theory methods, which will allow computations of small but complete nucleic acids building blocks in the near future. The qualitative difference between QM and molecular mechanics (MM, force field) computations is discussed. We also explain relation of QM and molecular simulation computations to experiments.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Methods - Volume 64, Issue 1, November 2013, Pages 3-11
نویسندگان
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