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Hydroxysilylene (HSi-OH) in the gas phase.
J Chem Phys
January 2025
Ideal Vacuum Products, LLC, 5910 Midway Park Blvd. NE, Albuquerque, New Mexico 87109, USA.
The hydroxysilylene (HSiOH) molecule has been spectroscopically identified in the gas phase for the first time. This highly reactive species was produced in a twin electric discharge jet using separate precursor streams of 16O2/18O2 and Si2H6/Si2D6, both diluted in high pressure argon. The strongest and most stable laser induced fluorescence (LIF) signals were obtained by applying an electric discharge to each of the precursor streams and then merging the discharge products just prior to expansion into vacuum.
View Article and Find Full Text PDFData-driven parametrization of molecular mechanics force fields for expansive chemical space coverage.
Chem Sci
December 2024
ByteDance Research Bellevue Washington 98004 USA
A force field is a critical component in molecular dynamics simulations for computational drug discovery. It must achieve high accuracy within the constraints of molecular mechanics' (MM) limited functional forms, which offers high computational efficiency. With the rapid expansion of synthetically accessible chemical space, traditional look-up table approaches face significant challenges.
View Article and Find Full Text PDFSurfDock is a surface-informed diffusion generative model for reliable and accurate protein-ligand complex prediction.
Nat Methods
November 2024
Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, China.
Accurately predicting protein-ligand interactions is crucial for understanding cellular processes. We introduce SurfDock, a deep-learning method that addresses this challenge by integrating protein sequence, three-dimensional structural graphs and surface-level features into an equivariant architecture. SurfDock employs a generative diffusion model on a non-Euclidean manifold, optimizing molecular translations, rotations and torsions to generate reliable binding poses.
View Article and Find Full Text PDFDevelopment of a Variable-Pitch Flexible-Screw-Driven Continuum Robot (FSDCR) with Motion Decoupling Capability.
Soft Robot
November 2024
Key Laboratory of Mechanism Theory and Equipment Design of Ministry of Education, School of Mechanical Engineering, Tianjin University, Tianjin, China.
Tendon-driven continuum robots suffer from crosstalk of driving forces between sections, typically resulting in motion coupling between sections, which affects their motion accuracy and complicates the control strategies. To address these issues, this article proposes a mechanically designed variable-pitch flexible-screw-driven continuum robot (FSDCR) that enables motion decoupling between sections. The continuum section of the FSDCR comprises a series of orthogonally arranged vertebrae and is driven by customized variable-pitch flexible screws.
View Article and Find Full Text PDFEpigenetic control of Topoisomerase 1 activity presents a cancer vulnerability.
bioRxiv
October 2024
Department of Radiation Oncology and Molecular Radiation Sciences, Johns Hopkins University School of Medicine, Baltimore, MD 21287.
DNA transactions introduce torsional constraints that pose an inherent risk to genome integrity. While topoisomerase 1 (TOP1) activity is essential for removing DNA supercoiling, aberrant stabilization of TOP1:DNA cleavage complexes (TOP1ccs) can result in cytotoxic DNA lesions. What protects genomic hot spots of topological stress from aberrant TOP1 activity remains unknown.
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