Metadynamics supports molecular dynamics simulation-based binding affinities of eucalyptol and beta-cyclodextrin inclusion complexes

• المؤلفون الرئيسيون: Bodee Nutho, Nadtanet Nunthaboot, Peter Wolschann, Nawee Kungwan, Thanyada Rungrotmongkol
• التنسيق: دورية
• منشور في: 2018
• الموضوعات: Chemical Engineering; Chemistry
• الوصول للمادة أونلاين: https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85032972173&origin=inward; http://cmuir.cmu.ac.th/jspui/handle/6653943832/56946

© The Royal Society of Chemistry. The development of various molecular dynamics methods enables the detailed investigation of association processes, like host-guest complexes, including their dynamics and, additionally, the release of the guest compound. As an example of the application of such meth...