Host-Guest interactions between nerve agent sarin and β-Cyclodextrin: A theoretical investigation

Why trans and not cis? – Molecular dynamics and DFT study on selective separation of dihaloethene isomers using perethylated pillar[5]arene

“…Initially, the system performed temperature equilibration with the NVT ensemble, owing to its accuracy, and minimized for 1 ns at a temperature of 298.0 K and 1 bar pressure. [24][25][26][27][28][29] This minimized geometry was used further to carry out an NVT simulation for 10 ns in which the temperature and volume were kept constant by applying the Langevin thermostat. 30 The output trajectory obtained was viewed and analyzed via VMD software.…”

How areN-methylcarbamates encapsulated by β-cyclodextrin: insight into the binding mechanism

“…[1][2][3][4] Recently, there has been a surge in pure theoretical studies that have provided new insights into the binding mode and interaction mechanism of host-guest systems. [5][6][7][8][9][10][11][12][13][14][15][16] b-Cyclodextrin (b-CD) is one of the most common and significant host molecules and is internally hydrophobic and externally hydrophilic, and is often used to encapsulate guest molecules containing a phenyl group. Due to its flexible nature and asymmetric shape, the conformational space of b-CD inclusion complexes is rather complicated.…”

“…1–4 Recently, there has been a surge in pure theoretical studies that have provided new insights into the binding mode and interaction mechanism of host–guest systems. 5–16…”