Ultraviolet (UV) light that penetrates our atmosphere initiates various photochemical and photobiological processes. However, the absence of extremely short UV pulses has so far hindered our ability to fully capture the mechanisms at the very early stages of such processes. This is important because the concerted motion of electrons and nuclei in the first few femtoseconds often determines molecular reactivity. Here we investigate the dissociative dynamics of iodomethane following UV photoexcitation, utilizing mass spectrometry with a 5 fs time resolution. The short duration of the UV pump pulse (4.2 fs) allows the ultrafast dynamics to be investigated in the absence of any external field, from well before any significant vibrational displacement occurs until dissociation has taken place. The experimental results combined with semi-classical trajectory calculations provide the identification of the main dissociation channels and indirectly reveal the signature of a conical intersection in the time-dependent yield of the iodine ion. Furthermore, we demonstrate that the UV-induced breakage of the C-I bond can be prevented when the molecule is ionized by the probe pulse within 5 fs after the UV excitation, showcasing an ultrafast stabilization scheme against dissociation.
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http://dx.doi.org/10.1038/s41467-024-53183-8 | DOI Listing |
J Phys Chem B
December 2024
State Key Laboratory of Physical Chemistry of Solid Surface, Key Laboratory of Chemical Biology of Fujian Province, Collaborative Innovation Center of Chemistry for Energy Materials (iChEM), Innovation Laboratory for Sciences and Technologies of Energy Materials of Fujian Province (IKKEM), Department of Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, P. R. China.
Nucleation is a critical step that determines the assembly pathway and the structure and functions of the peptide assemblies. However, the dynamic evolution of interactions between nucleating agents and peptides, as well as between peptides themselves during the nucleation process, remains elusive. Herein, we show that the heterogeneous nucleating agent carboxymethylcellulose (CMC) can promote the nucleation of Aβ (KF) peptide.
View Article and Find Full Text PDFJ Chem Inf Model
December 2024
Computer-Aided Drug Design Center, Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland Baltimore, Baltimore, Maryland 21201, United States.
Drug efficacy often correlates better with dissociation kinetics than binding affinity alone. To study binding kinetics computationally, it is necessary to identify all of the possible ligand dissociation pathways. The site identification by ligand competitive saturation (SILCS) method involves the precomputation of a set of maps (FragMaps), which describe the free energy landscapes of typical chemical functionalities in and around a target protein or RNA.
View Article and Find Full Text PDFFEBS J
December 2024
Institute of Interdisciplinary Integrative Medicine Research, Shanghai University of Traditional Chinese Medicine, China.
Catechol-O-methyltransferase (COMT, EC 2.1.1.
View Article and Find Full Text PDFJ Chem Phys
December 2024
Institute for Physical Science and Technology, Biophysics Program, University of Maryland, College Park, Maryland 20742, USA.
Clustering is a type of machine learning technique, which is used to group huge amounts of data based on their similarity into separate groups or clusters. Clustering is a very important task that is nowadays used to analyze the huge and diverse amount of data coming out of molecular dynamics (MD) simulations. Typically, the data from the MD simulations in terms of their various frames in the trajectory are clustered into different groups and a representative element from each group is studied separately.
View Article and Find Full Text PDFAnal Biochem
December 2024
Advanced Medical & Dental Institute (AMDI), Universiti Sains Malaysia, Bertam, 13200 Kepala Batas, Penang, Malaysia. Electronic address:
Progesterone receptor is one of the markers used in antibody-based immunohistochemistry for the diagnostics of breast cancer. The shortcomings of antibodies raise the need to focus on alternative molecular recognition. Aptamers are chosen due to their many advantages as compared to antibodies.
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