名师讲座
报告题目：Computational insight into lanthanide complexes acting on protein-protein interfaces
报告时间：2026-08-08 09:00
报告人： Elise Dumont教授
Université Côte d’Azur
报告地点：卢嘉锡楼202报告厅
转播地点：翔安校区能源材料大楼3号楼会议室1；漳州校区生化主楼307教室
报告摘要：
Protein-ligand association is a reversible process central at the crossroads between Chemistry, Biology, Medicine and Pharmacology. It is investigated through crystallography, spectroscopy, thermodynamics… and calls for accurate complementary computational methods to predict (or at least interpret) experimental data. Indeed, the advent of new free energies methods like extended-ABF, QM/MM schemes and AI open new avenues for accurate prediction.
This lecture will be centered on the binding of a family of heptacoordinated lanthanide complexes, which were proposed back-of-the-envelope to enhance protein co-crystallization yet with an underlying mechanism that was completely unknown. I will discuss the computational pipeline we developed, from tailored force fields to QM calculations for paramagnetic NMR calculations [3] and with inclusion of molecular dynamics simulations, to unravel the first step of this nucleation process – including for intrinsically disordered peptides.
I will finally illustrate the speed-up of docking-then-MD simulations and QM calculations when using agentic systems that we are developing in our group [4], and which open new possibilities in this field.
References
[1] a) M. Roux et al., Angew. Chem. Intl. Ed. 2026, 138 (7), e25011; b) A. Roux et al., Chem. Eur. J., 2024, 30(38):e202400900
[2] S. Denis-Quanquin et al., Phys. Chem. Chem. Phys 2021, 23(19):11224-11232
[3] M. El Hayek et al., Pure Shift 2D NMR with Water Suppression for Structural and Dynamic Analysis of Flexible Molecules, submitted
[4] M. Legrand et al., Mimosa-AI (https://arxiv.org/abs/2603.28986)
报告人简介：
Elise Dumont is Distinguished Professor at the Department of Chemistry (EUR Spectrum) of the University Côte d’Azur since 2022 and a junior member of the Institute Universitaire de France, with research interests in DNA structure and photochemistry, protein-ligand association, and supramolecular interactions. She graduated from the Department of Chemistry of the Ecole Normale Supérieure de Paris in 2003 and obtained her PhD thesis in 2006 from Sorbonne Université with an initial background in quantum chemistry applications to organic chemistry (DFT). She is active in the field of computational (bio)chemistry with methods ranging from docking to all-atom and QM/MM(-MD) simulations to probe structures and obtain spectroscopic signatures (IR, CD, NMR, UV/Vis) which can be compared to experiments. She also relies on biased simulations to probe rare events such as DNA-histone contacts within nucleosome core particles.
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