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• W4220952852 endingPage "118935" @default.
• W4220952852 startingPage "118935" @default.
• W4220952852 abstract "Molecular dynamic simulation (MD) is an important and useful tool for the calculation of properties of solutions. In this study, MD simulation was performed for N-Cbz-L-phenylalanine (N-Cbz-L-pheala), N-Cbz-L-valine (N-Cbz-L-val), N-Cbz-L-alanine (N-Cbz-L-ala), and N-Cbz-L-glycine (N-Cbz-L-gly), solvated in methanol (MeOH) at different temperatures (T = 298.15 K, 308.15 K, and 318.15 K) and constant pressure (1 bar). During simulations, the temperatures and pressure were controlled with the certain thermostats. For each studied system, at first, we drew and optimized Cbz-aa molecule and then put certain number of solvent molecules (methanol) around it. After that, each system was located in a box with certain dimension (x, y, z) and MD simulation were performed for these boxes (systems). For these systems, some important structural properties such as the radial pair distribution function, g(r), hydrogen bonds, HB, and conformation, along their diagrams, were extracted from the respective MD simulations using VMD (Visual Molecular Dynamics) at the range of temperatures and constant pressure. Each of these structural properties and its diagrams were carefully analyzed. This data leads us to a better understanding of the interactions between solvent and solute molecules as well as structure of the solute molecules in solutions. For system (Cbz- pheala + MeOH), we varied the number the solvent molecules and studied the effect of variation of the number of solvent molecules on the number of hydrogen bonds. For others systems, we kept constant the number of solvent molecules at different temperatures. Conformation data showed that there are three types of dihedral angles, regarding their values, in our studied Cbz-aa’s. Also, for our studied systems, hydrogen bonds as well as conformation data showed some good orders about the number of hydrogen bonds and height of peak of g(r) for atoms, respectively." @default.
• W4220952852 created "2022-04-03" @default.
• W4220952852 creator A5047925086 @default.
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• W4220952852 date "2022-06-01" @default.
• W4220952852 modified "2023-09-23" @default.
• W4220952852 title "Physical properties of N-Cbz-protected amino acids in methanol as predicted through molecular dynamics calculations at different temperatures and constant pressure" @default.
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• W4220952852 doi "https://doi.org/10.1016/j.molliq.2022.118935" @default.
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