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Time-resolved vibronic spectra with nuclear-electronic orbital time-dependent configuration interaction.
J Chem Phys
January 2025
Department of Chemistry, Princeton University, Princeton, New Jersey 08544, USA.
Time-resolved spectroscopy is an important tool for probing photochemically induced nonequilibrium dynamics and energy transfer. Herein, a method is developed for the ab initio simulation of vibronic spectra and dynamical processes. This framework utilizes the recently developed nuclear-electronic orbital time-dependent configuration interaction (NEO-TDCI) approach, which treats all electrons and specified nuclei quantum mechanically on the same footing.
View Article and Find Full Text PDFMLTB: Enhancing Transferability and Extensibility of Density Functional Tight-Binding Theory with Many-body Interaction Corrections.
J Chem Theory Comput
January 2025
Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States.
We present a hybrid semiempirical density functional tight-binding (DFTB) model with a machine learning neural network potential as a correction to the repulsive term. This hybrid model, termed machine learning tight-binding (MLTB), employs the standard self-consistent charge (SCC) DFTB formalism as a baseline, enhanced by the HIP-NN potential as an effective many-body correction for short-range pairwise repulsive interactions. The MLTB model demonstrates significantly improved transferability and extensibility compared to the SCC-DFTB and HIP-NN models.
View Article and Find Full Text PDFAssociation between metabolic score for visceral fat index and BMI-adjusted skeletal muscle mass index in American adults.
Lipids Health Dis
January 2025
Department of Orthopedics, The 921st Hospital of the People's Liberation Army, The Second Affiliated Hospital of Hunan Normal University, Changsha, 410003, People's Republic of China.
Background: The metabolic score for visceral fat (METS-VF) is a recently identified index for evaluating visceral fat, also referred to as abdominal obesity. The skeletal muscle mass index (SMI) serves as a critical measure for assessing muscle mass and sarcopenia. Both obesity and the reduction of muscle mass can significantly affect human health.
View Article and Find Full Text PDFModulation of Protein-Protein Interactions with Molecular Glues in a Synthetic Condensate Platform.
J Am Chem Soc
January 2025
Laboratory of Chemical Biology, Department of Biomedical Engineering and Institute for Complex Molecular Systems, Eindhoven University of Technology, P.O. Box 513, 5600 MB Eindhoven, The Netherlands.
Misregulation of protein-protein interactions (PPIs) underlies many diseases; hence, molecules that stabilize PPIs, known as molecular glues, are promising drug candidates. Identification of novel molecular glues is highly challenging among others because classical biochemical assays in dilute aqueous conditions have limitations for evaluating weak PPIs and their stabilization by molecular glues. This hampers the systematic discovery and evaluation of molecular glues.
View Article and Find Full Text PDFSymmetry Breaking: Case Studies with Organic Cage-Racemates.
Acc Chem Res
January 2025
School of Chemistry and Chemical Engineering, Shanghai Jiao Tong University, Shanghai 200240, China.
ConspectusSymmetry is a pervasive phenomenon spanning diverse fields, from art and architecture to mathematics and science. In the scientific realms, symmetry reveals fundamental laws, while symmetry breaking─the collapse of certain symmetry─is the underlying cause of phenomena. Research on symmetry and symmetry breaking consistently provides valuable insights across disciplines, from parity violation in physics to the origin of homochirality in biology.
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