Flexible molecular docking is a computational method of structure-based drug design to evaluate binding interactions between receptor and ligand and identify the ligand conformation within the receptor pocket. Currently, various molecular docking programs are extensively applied; therefore, realizing accuracy and performance of the various docking programs could have a significant value. In this comparative study, the performance and accuracy of three widely used non-commercial docking software (AutoDock Vina, 1-Click Docking, and UCSF DOCK) was evaluated through investigations of the predicted binding affinity and binding conformation of the same set of small molecules (HIV-1 protease inhibitors) and a protein target HIV-1 protease enzy

Little is known about hesitancy to receive the COVID‐19 vaccines. The objectives of this study were (1) to assess the perceptions of healthcare workers (HCWs) and the general population regarding the COVID‐19 vaccines, (2) to evaluate factors influencing the acceptance of vaccination using the health belief model (HBM), and (3) to qualitatively explore the suggested intervention strategies to promote the vaccination.

Bigheaded carps (bighead carp, Hypophthalmichthys molitrix, and silver carp, Hypophthalmichthys nobilis) and their hybrids play an important ecological and economic role in their original habitat, while their introduced stocks may pose serious ecological risks. To address questions about the persistence and invasiveness of these fish, we need to better understand their population structures. The genetic structures of bigheaded carp populations inhabiting Lake Balaton and the Tisza River were examined with ten microsatellite markers and a mitochondrial DNA marker (COI). The Lake Balaton stock showed higher genetic diversity compared with the Tisza River stock. Based on hierarchical clustering, the Tisza population was characterized o

In this work, effects of using different evaporative cooling pads (ECPs) on the energetic and exergetic efficiency of a direct evaporative air cooler (DEAC) have been theoretically and experimentally investigated. Three types of ECPs were used, i.e., honeycomb cellulose cooler pad (HCCP), shading-cloth cooler pad (SCCP), and aspen wood wool cooler pad (AWWCP). For SCCP and AWWCP, a 3-cm pad thickness was used, while for the HCCP, three different values of pad thickness were used, i.e., 3, 5, and 7 cm. Tests were carried out using air velocities of 8, 14, and 19 m/s, measured at the DEAC outlet. Engineering equation solver (EES) used for performing the required calculations of the various parameters affecting the thermal performance of the D

Many oil and gas processes, including oil recovery, oil transportation, and petroleum processing, are negatively impacted by the precipitation and deposition of asphaltene. Screening methods for determining the stability of asphaltenes in crude oil have been developed due to the high cost of remediating asphaltene deposition in crude oil production and processing. The colloidal instability index, the Asphaltene-resin ratio, the De Boer plot, and the modified colloidal instability index were used to predict the stability of asphaltene in crude oil in this study. The screening approaches were investigated in detail, as done for the experimental results obtained from them. The factors regulating the asphaltene precipitation are different fr