Results 91 to 100 of about 4,757,335 (242)

Diffusion-based generative drug-like molecular editing with chemical natural language

Journal of Pharmaceutical Analysis
Recently, diffusion models have emerged as a promising paradigm for molecular design and optimization. However, most diffusion-based molecular generative models focus on modeling 2D graphs or 3D geometries, with limited research on molecular sequence ...
Jianmin Wang, Peng Zhou, Zixu Wang, Wei Long, Yangyang Chen, Kyoung Tai No, Dongsheng Ouyang, Jiashun Mao, Xiangxiang Zeng   +8 more
doaj   +1 more source

UiO‐66 metal–organic frameworks in biomedicine: From structural tunability to bioimaging, photodiagnostics, and photodynamic cancer therapy

FEBS Open Bio, EarlyView.
UiO‐66(Zr) metal–organic frameworks are chemically stable, biocompatible, and highly tunable nanomaterials. Their modular structure enables controlled drug delivery, multimodal bioimaging, and light‐activated photodynamic therapy, supporting integrated diagnostic and therapeutic (theranostic) applications in cancer and biomedical research.
Veronika Huntošová, Grigorii Rakhalskii, Miroslav Almáši   +2 more
wiley   +1 more source

Graph latent diffusion-based molecular representation learning for enhanced generalization in molecular property prediction

Journal of Cheminformatics
This study aims to evaluate the effect of latent diffusion models on molecular representation learning from the perspective of generalization performance in molecular property prediction.
Daiki Koge, Naoaki Ono, Takashi Abe, Shigehiko Kanaya   +3 more
doaj   +1 more source

Directed evolution of enzymes at the crossroads of tradition and innovation

FEBS Open Bio, EarlyView.
An iterative cycle of data‐driven enzyme optimization comprising four stages: genetic diversification of a template enzyme, expression of protein variants, high‐throughput evaluation, and machine‐learning‐guided redesign of the next variant library.
Maria Tomkova, Andrej Mirossay, Erik Sedlak   +2 more
wiley   +1 more source

Timescales Associated with the Evolution of Reactive Scalar Gradient in Premixed Turbulent Combustion: A Direct Numerical Simulation Analysis

Fire
The fractional change in the reaction progress variable gradient depends on the flow normal straining within the flame and also upon the corresponding normal gradients of the reaction rate and its molecular diffusion transport. The statistical behaviours
Nilanjan Chakraborty, Cesar Dopazo
doaj   +1 more source

From energy provision to protein synthesis: Tunnelling nanotubes as mediators of intercellular metabolic cooperation in cancer

FEBS Open Bio, EarlyView.
The cytoskeleton‐mediated transport of mitochondria via tunnelling nanotubes restores respiration, increases ATP production, rescues cells from apoptosis, activates the AKT/mTOR signalling pathway, promotes cell migration and invasiveness, contributes to cancer progression and treatment resistance.
Stanislava Martínková, Jan Trnka
wiley   +1 more source

Machine Learning Models for Predicting Molecular Diffusion in Metal-Organic Frameworks Accounting for the Impact of Framework Flexibility. [PDF]

Chem Mater, 2023
Yang Y, Yu Z, Sholl DS.
europepmc   +1 more source

Importin 7 mediates the nuclear import of HIV‐1 integrase via a specific interacting interface

FEBS Open Bio, EarlyView.
HIV‐1 integrase enables viral DNA integration into the host genome. By binding to the core domain of the host protein Importin 7 via its C‐terminal domain, the integrase is transported across the nuclear membrane into the nucleus, where integration of the viral genome into host DNA takes place. This translocation is a critical step for subsequent viral
Juana Bana, Avigail Yariv, Tal Oppenheim, Hadar Amartely, Dana Reichmann, Oded Livnah   +5 more
wiley   +1 more source

Revealing molecular diffusion dynamics in polymer microspheres by optical resonances. [PDF]

Sci Adv, 2023
Wang J, Li J, Sun S, Dong H, Wu L, Zhao E, He F, Ma X, Zhao YS.   +8 more
europepmc   +1 more source

Recent progress in the simulation of diffusion associated with hollow and Bi-metallic nanoparticles [PDF]

, 2009
In this paper, we review the recent understanding gained by kinetic Monte Carlo and molecular dynamics simulation and related theory of the diffusion processes involved in 1) the formation and later shrinkage of hollow nanoparticles and 2) the formation ...
Belova, Irina V., Evteev, Alexander V., Murch, Graeme E., Levchenko, Elena V.   +3 more
core   +1 more source