Recent Developments in Molecular Dynamics Simulations of Fluorescent Membrane Probes 英文参考文献.docVIP

Molecules 2011, 16, 5437-5452; doi:10.3390/moleculeOPEN ACCESS molecules ISSN 1420-3049 /journal/molecules Review Recent Developments in Molecular Dynamics Simulations of Fluorescent Membrane Probes Luís M. S. Loura 1,2 and J. P. Prates Ramalho 3,* 1 Faculdade de Farmácia, Universidade de Coimbra, Pólo das Ciências da Saúde, Azinhaga de Santa Comba, 3000-548 Coimbra, Portugal; E-Mail: lloura@ff.uc.pt 2 Centro de Química de Coimbra, Universidade de Coimbra, Rua Larga, 3004-535 Coimbra, Portugal 3 Centro de Química de évora e Departamento de Química, Escola de Ciências e Tecnologia, Colégio Luís Verney, Rua Rom?o Ramalho 59, 7002-554 évora, Portugal * Author to whom correspondence should be addressed; E-Mail: pcar@uevora.pt; Tel.: +351-266-745-300; Fax: +351-266-744-971. Received: 29 March 2011; in revised form: 21 June 2011 / Accepted: 22 June 2011 / Published: 27 June 2011 Abstract: Due to their sensitivity and versatility, the use of fluorescence techniques in membrane biophysics is widespread. Because membrane lipids are non-fluorescent, extrinsic membrane probes are widely used. However, the behaviour of these probes when inserted in the bilayer is often poorly understood, and it can be hard to distinguish between legitimate membrane properties and perturbation resulting from probe incorporation. Atomistic molecular dynamics simulations present a convenient way to address these issues and have been increasingly used in recent years in this context. This article reviews the application of molecular dynamics to the study of fluorescent membrane probes, focusing on recent work with complex design fluorophores and ordered bilayer systems. Keywords: fluorescence; lipid bilayer; molecular dynamics; molecular simulation; membrane probes  Molecules 2011, 16 5438 1. Introduction The understanding of the organization of biomembranes at the molecular level and t