Free energies (FEs) in molecular sciences can be used to quantify the stability of folded molecules. In this article, we introduce nanopores for measuring FEs. We pull DNA hairpin-forming molecules through a nanopore, measure work, and estimate the FE change in the slow limit, and with the Jarzynski fluctuation theorem (FT) at fast pulling times. We also pull our molecule with optical tweezers, compare it to nanopores, and explore how sampling single molecules from equilibrium or a folded ensemble affects the FE estimate via the FT. The nanopore experiment helps us address and overcome the conceptual problem of equilibrium sampling in single-molecule pulling experiments. Only when molecules are sampled from an equilibrium ensemble do nanopore and tweezer FE estimates mutually agree. We demonstrate that nanopores are very useful tools for comparing FEs of two molecules at finite times and we propose future applications.
Download full-text PDF |
Source |
---|---|
http://dx.doi.org/10.1103/PhysRevE.109.024404 | DOI Listing |
J Am Chem Soc
January 2025
Tsung-Dao Lee Institute, Shanghai Jiao Tong University, Shanghai 201210, China.
The emergence of spinon quasiparticles, which carry spin but lack charge, is a hallmark of collective quantum phenomena in low-dimensional quantum spin systems. While the existence of spinons has been demonstrated through scattering spectroscopy in ensemble samples, real-space imaging of these quasiparticles within individual spin chains has remained elusive. In this study, we construct individual Heisenberg antiferromagnetic spin-1/2 chains using open-shell [2]triangulene molecules as building blocks.
View Article and Find Full Text PDFJ Med Chem
January 2025
Department of Drug Design and Pharmacology, Faculty of Health and Medical Sciences, University of Copenhagen, Universitetsparken 2, DK-2100 Copenhagen, Denmark.
The Ca/calmodulin-dependent protein kinase II α (CaMKIIα) plays a crucial role in regulating neuronal signaling and higher brain functions, being involved in various brain diseases. Utilization of small molecules targeting the CaMKIIα hub domain has proved to be a promising strategy for specific CaMKIIα modulation and future therapy. Through an structure-based virtual screening campaign, we herein identified 2-arylthiazole-4-carboxylic acids as a new class of high-affinity CaMKIIα hub ligands.
View Article and Find Full Text PDFJ Phys Chem A
January 2025
Department of Chemistry and Biochemistry, The University of Alabama, Tuscaloosa, Alabama 35487-0336, United States.
The bonding and spectroscopic properties of LaX and AcX (X = O and F) diatomic molecules were studied by high-level ab initio CCSD(T) and SO-CASPT2 electronic structure calculations. Bond dissociation energies (BDEs) were calculated at the Feller-Peterson-Dixon (FPD) level. Potential energy curves and spectroscopic constants for the lowest-lying spin-orbit Ω states were obtained at the SO-CASPT2/aQ-DK level.
View Article and Find Full Text PDFJ Am Chem Soc
January 2025
School of Energy and Environment, Southeast University, Nanjing 210096, China.
The broad temperature adaptability associated with the desolvation process remains a formidable challenge for organic electrolytes in rechargeable metal batteries, especially under low-temperature (LT) conditions. Although a traditional approach involves utilizing electrolytes with a high degree of anion participation in the solvation structure, known as weakly solvation electrolytes (WSEs), the solvation structure of these electrolytes is highly susceptible to temperature fluctuations, potentially undermining their LT performance. To address this limitation, we have devised an innovative electrolyte that harnesses the interplay between solvent molecules, effectively blending strong and weak solvents while incorporating anion participation in a solvation structure that remains mostly unchanged by temperature variations.
View Article and Find Full Text PDFPLoS One
January 2025
Center for Computation and Integrative Biology, Rutgers, The State of New Jersey, Camden, NJ, United States of America.
Melatonin, a molecule with diverse biological functions, is ubiquitously present in living organisms. There is significant interest in understanding melatonin signal transduction pathways in humans, particularly due to its critical role in regulating the sleep-wake cycle. However, a knowledge gap remains in fully elucidating the mechanisms by which melatonin influences circadian regulation.
View Article and Find Full Text PDFEnter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!