甲醯胺和甘胺酸，分別為具有肽鍵型態的最小分子以及最簡單的胺基酸形式，因此常被用來當作基本模型研究蛋白質、DNA鹼基對等分子間的作用。本文利用密度泛涵理論(DFT)計算這兩個分子間的配對行為以及甲醯胺二聚物及其衍生物的配對行為，來模擬胺基酸與肽鍵之間的氫鍵作用，以及鹼基對間的氫鍵作用。
除了傳統觀點來看氫鍵，本文也利用了NBO分析中的E(2)值和s特徵值的變化，來探討其鍵結行為，結果分析發現到利用C-H當作氫鍵給予者時，在IR光譜上會有”藍位移”的現象發生，此現象也說明了利用C-H來形成氫鍵時，重新混成會主導氫鍵的發生。
比較甲醯胺二聚物及其衍生物的氫鍵行為，可以看到二級靜電效應對整體配對物穩定性的影響；二級靜電排斥會使配對物的穩定性變差，二級靜電吸引則會使配對物的穩定性變好；而當二級靜電吸引過強時，進而會導致軌域之間有相互作用，轉變為一級靜電吸引行為，從NBO分析中的E(2)值可以直接證明此行為的發生。

Formamide is one of the simplest molecules exhibiting the peptide type of bonding and glycine is the simplest amino acid, they usually chosen as a model for studying biological systems, protein and DNA structures. We use Density Function Theory (DFT) to calculate the hydrogen bonding interaction between these two molecules and between formamide dimmer to simulate peptide bond interaction with amino acid and hydrogen bonding behavior in DNA molecules.
Besides the classical view to analyze hydrogen bonding, here we use E(2) and s-character from NBO to analyze hydrogen bonding behavior. From results, when use C-H serve as hydrogen bonding donor can find “blue shift” in IR spectrum. This phenomenon to show that rehybridization lead to product of hydrogen bond when we use C-H serve as hydrogen bonding donor
To compare hydrogen bonding interaction between formamide dimmer and complex with its derivatives, we can see secondary electrostatic interactions effect. Secondary repulsion let stability of complexes become worse; but secondary attraction let it become better. When secondary attraction is stronger, it will lead to interaction between bonding and antibonding orbitals and lead to it become primary electrostatic interactions. We can use E(2) from NBO to prove this behavior.

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