摘要
应用在密度泛函理论和电负性均衡原理基础上发展起来的原子-键电负性均衡方法(ABEEM),并融合进分子力场中,对比从头计算方法,研究了腺嘌呤(adenine)-水体系中氢键的相互作用,计算了腺嘌呤1水复合物的各种性质,如:优化的几何构型、结合能、稳定性等.揭示了腺嘌呤1水复合物稳定存在的构型是环状的双氢键形式,即水分子与腺嘌呤相互作用时,同时作为受体和供体与腺嘌呤的氢原子和氮原子形成氢键.同时,通过对腺嘌呤1水复合物能量的计算,找到了腺嘌呤与水结合的最优几何位置.计算结果表明,我们的方法和从头计算及实验结果相比有很好的一致性,验证了我们模型的合理性和参数的可靠性.
By applying the atom-bond electronegativity equalization method and molecular mechanics, i. e ABEEM/MM model, which is based on the density functional theory and electronegativity equalization principle, and comparing with ab initio method, the hydrogen bond interaction of the adenine-H2O system have been studied. We have computed several static properties of adenine-H2O complex, including the optimized structures, the binding energy and stability. It revealed that the water molecule participates in the formation of two hydrogen bonds with two adjacent sites of adenine and acts as a proton donor and a proton acceptor. We also found the preponderant site of adenine-H2O system. Studies indicated that our results were consistent with those obtained by ab initio calculations, and demonstrated the rationality of our model and credibility of our parameters.
出处
《辽宁师范大学学报（自然科学版）》
CAS
2009年第2期190-194,共5页
Journal of Liaoning Normal University:Natural Science Edition
基金
国家自然科学基金资助项目(2063305020703022)
