Modeling of drugs in enzymes is of immensurable value to many areas of science. We present a theoretical study on the vibrational spectroscopy of Rilpivirine, a HIV reverse transcriptase inhibitor, in conventional solvents and in clinically relevant enzymes. The study is based on vibrational spectroscopy modeling of the drug using molecular dynamics simulations, DFT frequency maps, and theory. The modeling of the infrared lineshape shows good agreement with experimental data for the drug in molecular solvents where the local environment motions define the vibrational band lineshape. On the other hand, the theoretical description of the drug in the different enzymes does not match previous experimental findings indicating that the utilized methodology might not apply to heterogeneous environments. Our findings show that the lack of reproducibility might be associated with the development of the frequency map which does not contain all of the possible interactions observed in such systems.

酶中药物的建模对许多科学领域都具有不可估量的价值。我们提出了对Rilpivirine（一种HIV逆转录酶抑制剂）在常规溶剂和临床相关酶中的振动光谱的理论研究。这项研究基于使用分子动力学模拟，DFT频率图和理论对药物进行的振动光谱建模。红外线形的建模与药物在分子溶剂中的实验数据非常吻合，其中局部环境运动定义了振动带线形。另一方面，该药物在不同酶中的理论描述与先前的实验结果不符，这表明所采用的方法可能不适用于异质环境。