A database with structural and dynamic analysis obtained from computational MD simulation trajectories of native and modified cyclodextrins (CDs) in explicit water molecules. Cyclo-lib currently includes 70 cyclodextrins typically employed for fundamental and industrial research. Tools for comparative analysis between different cyclodextrins, as well as to restrict the analysis to specific time-segments within the trajectories are also available. Cyclo-lib provides not only the most probable structures and a detailed analysis of a large number of CDs in aqueous solution but also the parameter files required to perform more complex simulation studies including docking, aggregation or adsorption to interfaces.
Soft Matter and Molecular Biophysics Group, Department of Applied Physics, Universidade de Santiago de Compostela, Santiago de Compostela, Spain; CONACYT - Instituto Nacional de Psiquiatrıa Ramon de la Fuente Muniz, México, Estados Unidos MeXI'anos; Centro Singular de Investigacion en Quımica Bioloxica e Materiais Moleculares (CIQUS) and departamento de Quımica Organica, Universidade de Santiago de Compostela, Santiago de Compostela, Spain
Cyclo-lib funding source(s)
This work was supported by the Spanish Ministry of Science and Innovation MICINN and the ERDF (CTQ2013-43264-R, MAT2011-25501 and MAT2015-71826-P) and the Xunta de Galicia and the ERDF (GPC2013-039, EM 2012/117 and AGRUP2015/11).