受我校机制系陈明君教授和吴春亚副教授的邀请，KwaZulu-Natal大学Adam A. Skelton博士来我校访问讲学，欢迎相关专业广大师生参加。
题目：Molecular Modelling Silica Nanoparticles: Understanding Factors Affecting Nano Drug-delivery
Mesoprorous silica nanopartricles have shown great promise for drug delivery applications. The method with which they are synthesised and reactants used can modify their composition, porosity and surface chemistry and this will undoubtably affect their ability to efficiently deliver the optimal dose of a drug, gene or protein to the target organ or tissue. Specifically, the composition of silica nanoparticles can affect drug release behaviour, biocompatibity, toxicity and bioavailability and, because of its unique acid-base surface chemistry, modifications can be made that will allow for targeted delivery of its cargo. A detailed molecular understanding of the aforementioned factors will aid in developing improved nanoparticles and molecular modelling is a powerful tool in this endeavour.
This presentation will show molecular simulation work performed in our group that provides molecular insight into the factors affecting silica interfaces including effects of the acid/base and dissolution chemistry. Also presented will be a newly developed method that can be used to understand the complicated morphology of silica nanoparticles with a view to better control silica nanoparticle composition and functionality.
题目：Amyloid-β Fibril Remodeling by a Candidate Molecule: Insight from All-Atom Molecular Dynamics Simulations
Alzheimer’s disease (AD) is one of the most common forms of dementia, which is caused by misfolding and aggregation of amyloid-β (Aβ) peptides into amyloid-β fibrils (Aβ fibrils). It has been reported that cytotoxicity of Aβ fibrils depends on its morphology and remodeling of the β-sheet packing of Aβ fibrils, which can significantly reduce its cytotoxicity. To disrupt the remodeling of Aβ fibrils, a number of candidate molecules have been proposed. To study the molecular mechanisms of Aβ fibrils remodeling, we performed a series of all-atom molecular dynamic simulations, a total time of 3μs. Several previously undiscovered candidate molecule-Aβ fibrils binding modes are unraveled; one of which shows the direct conformational change of the Aβ fibrils. By understanding the physicochemical factors responsible for binding and subsequent remodeling of Aβ fibrils by the candidate molecule, new avenues into structure based drug design for AD can be opened.
Dr. Adam Skelton is an expert in a range of molecular modeling techniques, mostly centered on classical molecular dynamics and quantum mechanical calculations. His research interests are modeling synthetic channels in lipid bilayers, simulating the interaction between biological molecules with inorganic surfaces and modeling drug delivery systems. He has published more than 30 papers, and the sum of impact factors is nearly 90.
Dr. Adam Skelton graduated with a master’s degree in Chemistry from the University of Cardiff, UK in 2002. He performed his PhD, at Warwick University, UK, in Chemistry, from 2004 to 2008 in molecular modeling of the interactions between biomolecules and inorganic surfaces. From 2008 to 2011 he started his postdoctoral studies at the department of Chemical Engineering at Vanderbilt University, USA, performing molecular modeling research on quartz/water/electrolyte interactions. From 2011 to 2012 he moved to the University of Dayton to perform research on molecular modeling of lipid bilayers and ion channels and ab initio calculations of silica cages. After 2012, he started working in the University of KwaZulu-Natal to perform research in drug design and molecular modeling of biological systems.