Analysis of crystallization phenomenon in Indian honey using molecular dynamics simulations and artificial neural network

The quasi-irreversible inactivation of cytochrome P450 enzymes by paroxetine: a computational approach

“…Docking and Molecular dynamics (MD) are in-silico techniques that model particles interactions in a system with initially specified parameters. MD techniques have been employed by many investigators to find out information about the drug-enzyme interactions and reactivities [14] . Even though large number of studies reported the MD simulations of P450s, the mechanisms-based drug entry and binding into the active site of P450 is still a matter of debate.…”

Modern Methods for Assessing the Quality of Bee Honey and Botanical Origin Identification

“…The fructose: glucose ratio affects the speed and manner of honey crystallization. In exemplary honeys from India studied by Naik et al [ 49 ], the ratio was 0.931, 1.17, 1.18, 1.23, and 1.54. The most stable crystals were formed with the fructose: glucose ratio of 1.18, which was confirmed by simulations using ANN.…”

“…This study proves that the recommended ratio (1.18) allows for a delay or even avoidance of the crystallization process. It also enables us to understand the interactions of sugars present in honey using molecular dynamics [ 49 ].…”

Revealing the Effects of Additives with Similar Structures on Crystal Growth: A Case Study of l-Alanine

“…In this work, experiments and MD simulations were performed to better understand the reasons for L-lac on the L-ala crystallization process. 11 Specifically, we explored the effect of different concentrations of L-lac on the solubility of L-ala. The impact of L-lac on the nucleation of L-ala crystals was then experimentally investigated as well as the determination of the growth rate of L-ala crystals on different crystal surfaces by single-crystal growth experiments.…”

“…Thus, studying the influence mechanism of l -lac on the crystallization of l -ala is very important, which may further aid the crystallization process design of l -ala. In this work, experiments and MD simulations were performed to better understand the reasons for l -lac on the l -ala crystallization process . Specifically, we explored the effect of different concentrations of l -lac on the solubility of l -ala.…”