AbstractMolecular dynamics simulations have been used to investigate the dynamic behaviour of two small molecule neurotransmitter analogues in aqueous solution, leading to the elucidation of a mechanism for conformational change which is driven by the presence of the solvent molecules.
CitationBaker, C.M. and Grant, G.H. (2006) 'A solvent induced mechanism for conformational change', Chemical Communications, 13, pp.1387-1389.
PublisherRoyal Society of Chemistry
- How well does Poisson-Boltzmann implicit solvent agree with explicit solvent? A quantitative analysis.
- Authors: Tan C, Yang L, Luo R
- Issue date: 2006 Sep 21
- Solvent polarity-induced conformational unlocking of asparagine.
- Authors: Selvaraj AR, Murugan NA, Ågren H
- Issue date: 2012 Nov 29
- New insights into alpha-GalNAc-Ser motif: influence of hydrogen bonding versus solvent interactions on the preferred conformation.
- Authors: Corzana F, Busto JH, Jiménez-Osés G, Asensio JL, Jiménez-Barbero J, Peregrina JM, Avenoza A
- Issue date: 2006 Nov 15
- Solvation of calcium ions in methanol-water mixtures: molecular dynamics simulation.
- Authors: Owczarek E, Rybicki M, Hawlicka E
- Issue date: 2007 Dec 27
- Hydrogen bonding in ortho-substituted arylamides: the influence of protic solvents.
- Authors: Liu Z, Remsing RC, Liu D, Moyna G, Pophristic V
- Issue date: 2009 May 21