計算科学と実験科学の組み合わせにより明らかになった多剤排出トランスポーターAcrBの分子メカニズム

抄録

Since nearly all protein molecules acting in cell are working dynamically, dynamic aspects of them are indispensable to understand each biological system. Recent advances in synchrotron-based crystallography and computational chemistry have allowed to provide dynamic aspect in high-resolution crystal structures. Here we review our structural and functional studies on multi-drug efflux transporter, AcrB. Crystal structure analysis and molecular dynamics (MD) simulation are complemental techniques. And synergy between them makes static crystal structures more animate. Proton is another nuisance in protein crystallography, since it is almost invisible technically. MD simulation can allow systematic examination of protonation states in titratable residues.