Greetings,
The Center for Theoretical and Computational Physics in collaboration with the Department of Physics invites you to the following Colloquium:
Title: Quantum Chemistry Computation of Carbohydrates and the Advancement of Novel Mass Spectrometry Approaches in Glycomics
Speaker: Dr Nguan Hock-Seng (Institute of Atomic and Molecular Sciences, Academia Sinica, Taiwan)
Date: Thursday June 11th 2026
Time: 11:00 AM - 12:00 PM
Link: https://meet.google.com/pbo-yjys-hhi
Abstract:
Sequences of carbohydrates—such as oligosaccharides, glycans, and polymers—are connected to many biological functions, including immunity, cell signaling, and cellular structure. However, compared to protein sequencing, carbohydrate sequencing is much more difficult because carbohydrate molecules are far more complex than proteins. By using mass spectrometry coupled with quantum chemistry–based computational studies of carbohydrate dissociation, our group has developed a carbohydrate sequencing method called Logically Derived Sequence MSn (LODES). Here, I will discuss the physics behind the mass spectrometer and how we use quantum chemistry computational techniques—such as molecular dynamics, metadynamics, nudged elastic band (NEB) calculations, and quantum chemistry methods—to interpret the mass spectra of carbohydrates. This understanding forms the foundation of the LODES mass spectrometry technique, which has already been applied to investigate many carbohydrate structures.
About the Speaker:
Dr Nguan Hock-Seng received his PhD in Computational Chemistry from Universiti Malaya and is currently affiliated to the Institute of Atomic and Molecular Sciences, Academia Sinica, Taiwan. His research covers theoretical modelling and computation approaches to solve problems involving soft matter materials and biomolecules. His expertise include theoretical modelling and simulation of liquid crystals and lipid bilayers with recent focus on the understanding the carbohydrate molecules dissociation in gas phase using computational chemistry methods. He is developing software for glycan structural determination through mass spectrometry, incorporating machine learning capabilities. Dr Nguan has published extensively in the Journal of Physical Chemistry A, Physical Chemistry Chemical Physics, Journal of Proteome Research, Journal of the American Society for Mass Spectrometry, etc.
Thank you
