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Deformations of the three most common cyclodextrins (α, β, and γ) were induced to form inclusion compounds with sertraline and abacavir. The deformations were obtained from classical molecular dynamics (CMD) using as starting point X‐ray structures. The molecular dynamics were performed in two ways, over the cyclodextrins with and without the presence of a guest. Two characteristic rings within these cyclodextrins were used to measure the distortions observed along with the molecular dynamics. A docking approach was used to build inclusion compounds over the structures obtained from CMD without the presence of sertraline or abacavir. Thus, we compared structures of inclusion compounds obtained from deformations induced by the presence of a guest or with intrinsic deformations exhibited by each cyclodextrin. After this step, each structure was optimized by the PBE0‐D3/6‐31G(d,p) method, and the electron density delivered by this method was used to perform the quantum theory of atoms in molecules approach to analyze intermolecular contacts between sertraline, or abacavir, and three cyclodextrins. From this procedure, we found that inclusion compounds obtained from X‐ray structures present the highest energies over the potential energy surface. Thus, for getting low‐lying energy structures of inclusion compounds, deformations on cyclodextrins are necessary. [ABSTRACT FROM AUTHOR]

The analysis of scalar and vector fields in quantum chemistry is an essential task for the computational chemistry community, where such quantities must be evaluated rapidly to perform a particular study. For example, the atoms in molecules approach proposed by Bader has become popular; however, this method demands significant computational resources to compute the involved tasks in short times. In this article, we discuss the importance of graphics processing units (GPU) to analyze electron density, and related fields, implementing several scalar, and vector fields within the graphics processing units for atoms and molecules (GPUAM) code developed by a group of the Universidad Autónoma Metropolitana in México City. With this application, the quantum chemistry community can perform demanding computational tasks on a desktop, where CPUs and GPUs are used to their maximum capabilities. The performance of GPUAM is tested in several systems and over different GPUs, where a GPU installed in a workstation converts it to a robust high‐performance computing system. The Graphics Processing Units for Atoms in Molecules (GPUAM) project is benchmarked in several systems and over different GPUs, where a GPU installed in a workstation converts it to a robust high‐performance computing system. Developed at the Universidad Autónoma Metropolitana in México City, GPUAM can evaluate electron density, or related scalar or vector quantum chemistry fields, using CPUs and GPUs over desktops, or high‐performance computing hardware. [ABSTRACT FROM AUTHOR]