[HTML][HTML] Utilizing Molecular Dynamics Simulations, Machine Learning, Cryo-EM, and NMR Spectroscopy to Predict and Validate Protein Dynamics

A Son, W Kim, J Park, W Lee, Y Lee, S Choi… - International Journal of …, 2024 - mdpi.com
Protein dynamics play a crucial role in biological function, encompassing motions ranging
from atomic vibrations to large-scale conformational changes. Recent advancements in …

Pushing the limits of ultrafast diffraction: Imaging quantum coherences in isolated molecules

Z Tang, R Jarupula, H Yong - Iscience, 2024 - cell.com
Quantum coherence governs the outcome and efficiency of photochemical reactions and
ultrafast molecular dynamics. Recent ultrafast gas-phase X-ray scattering and electron …

Early Folding Dynamics of i-Motif DNA Revealed by pH-Jump Time-Resolved X-ray Solution Scattering

AM Chan, SB Ebrahimi, D Samanta… - Journal of the …, 2024 - ACS Publications
The i-motif is a pH-responsive cytosine-rich oligonucleotide sequence that forms, under
acidic conditions, a quadruplex structure. This tunable structural switching has made the i …

Simulation of Ultrafast Excited-State Dynamics in Fe (II) Complexes: Assessment of Electronic Structure Descriptions

M Pápai - Journal of Chemical Theory and Computation, 2024 - ACS Publications
The assessment of electronic structure descriptions utilized in the simulation of the ultrafast
excited-state dynamics of Fe (II) complexes is presented. Herein, we evaluate the …

Structural Study of Aqueous Electrolyte Solution by MeV Liquid Electron Scattering

B Huang, L Yun, Y Yang, R Han, K Chen… - The Journal of …, 2024 - ACS Publications
The impact of ions on water has long been a subject of great interest, as it is closely tied to
the hydration structure, dynamics, and properties of electrolyte solutions. Over centuries of …

Megahertz cycling of ultrafast structural dynamics enabled by nanosecond thermal dissipation

T Domröse, LC Silva, C Ropers - arXiv preprint arXiv:2410.02310, 2024 - arxiv.org
Light-matter interactions are of fundamental scientific and technological interest. Ultrafast
electron microscopy and diffraction with combined femtosecond-nanometer resolution …

Time-domain study of coupled collective excitations in quantum materials

C Xu, A Zong - arXiv preprint arXiv:2501.05028, 2025 - arxiv.org
Quantum materials hold immense promises for future applications due to their intriguing
electronic, magnetic, thermal, and mechanical properties that are often traced to a complex …

Conformational dynamics of Rhodopsins revealed through time-resolved X-ray structural studies

L Ostojić - 2024 - gupea.ub.gu.se
Light plays a crucial role in shaping biological processes, influencing growth, behavior, and
survival from microorganisms to complex animals. At the molecular level, specialized …

Imaging Photoinduced Dynamics in Gas-Phase Molecules Using Ultrafast Electron and X-Ray Diffraction

SB Muvva - 2024 - search.proquest.com
Investigating the ultrafast structural changes in photoexcited molecules provides essential
information on their governing reaction mechanisms and product formation. Time-resolved …