title: Cyclo-lib: a database of computational molecular dynamics simulations of cyclodextrins.
abstract: Cyclodextrins (CDs) are amongst the most versatile/multi-functional molecules used in molecular research and chemical applications. They are natural cyclic oligosaccharides typically employed to encapsulate hydrophobic groups in their central cavity. This allows solubilizing, protecting or reducing the toxicity of a large variety of different molecules including drugs, dyes and surfactant agents. In spite of their great potential, atomic level information of these molecules, which is key for their function, is really scarce. Computational Molecular Dynamics (MD) simulations have the potential to efficiently fill this gap, providing structural-dynamic information at atomic level in time scales ranging from ps to μs.
  
  
  
  Cyclo-lib is a database with a publicly accessible web-interface containing structural and dynamic analysis obtained from computational MD simulation trajectories (250 ns long) of native and modified CDs in explicit water molecules. Cyclo-lib currently includes 70 CDs typically employed for fundamental and industrial research. Tools for comparative analysis between different CDs, as well as to restrict the analysis to specific time-segments within the trajectories are also available. Cyclo-lib provides atomic resolution information aimed to complement experimental results performed with the same molecules.
  
  
  
  The database is freely available under http://cyclo-lib.mduse.com/ CONTACT: Angel.Pineiro@usc.es.
authors.affiliation: Soft Matter & Molecular Biophysics Group, Department of Applied Physics, Universidade de Santiago de Compostela, 15782 Santiago de Compostela, Spain CONACYT - Instituto Nacional de Psiquiatría Ramón de la Fuente Muñiz, 14370 Tlalpan, Distrito Federal, Mexico.
authors.forename: Edgar
authors.initials: E
authors.lastname: Mixcoha
authors.affiliation: Soft Matter & Molecular Biophysics Group, Department of Applied Physics, Universidade de Santiago de Compostela, 15782 Santiago de Compostela, Spain.
authors.forename: Roberto
authors.initials: R
authors.lastname: Rosende
authors.affiliation: Centro Singular de Investigación en Química Biolóxica e Materiais Moleculares (CIQUS) and departamento de Química Orgánica, Universidade de Santiago de Compostela, 15782 Santiago de Compostela, Spain.
authors.forename: Rebeca
authors.initials: R
authors.lastname: Garcia-Fandino
authors.affiliation: Soft Matter & Molecular Biophysics Group, Department of Applied Physics, Universidade de Santiago de Compostela, 15782 Santiago de Compostela, Spain.
authors.forename: Ángel
authors.initials: Á
authors.lastname: Piñeiro
mesh_terms: D003505:Cyclodextrins; D016208:Databases, Factual; D057927:Hydrophobic and Hydrophilic Interactions; D056004:Molecular Dynamics Simulation; D014867:Water
chemical_list: D003505:Cyclodextrins; D014867:Water