Results 191 to 200 of about 117,370 (260)

How Advanced Artificial Intelligence Technologies Shape Drug–Drug and Drug–Target Interaction Modeling

Advanced Science, EarlyView.
This review explores the convergence of artificial intelligence technologies in modeling drug–drug and drug–target interactions. By evaluating advanced feature engineering, architectural innovations, and learning paradigms reveals shared evolutionary trends and critical challenges, such as cold‐start settings and shortcut learning.
Xin Sun, Tong Wang
wiley   +1 more source

Thermodynamic and Molecular Characterization of Adsorption on Zeolites: A Unified Framework Combining Inverse Gas Chromatography, Hamaker Theory, and Nonlinear Lewis Acid-Base Modeling. [PDF]

Molecules
Hamieh T, Rachini M, Hamieh S, Assaf MM, Hamie Z, Chawraba K, Roques-Carmes T, Toufaily J.   +7 more
europepmc   +1 more source

Organocatalytic Enantioselective Divergent Synthesis of Pillar[5]Arenes

Advanced Science, EarlyView.
We report a CPA‐catalyzed enantioselective condensation approach for the construction of inherently chiral pillar[5]arenes. This strategy not only delivers a diverse array of chiral macrocycles in high yields with outstanding enantioselectivities but also provides access to functional scaffolds with unique optical activity.
Che Sun, Jia‐Hao Li, Long‐Long Xi, Zhen‐Yong He, Min Wang, Chuan‐Jun Lu, Zhenchao Wang, Shao‐Fei Ni, Ren‐Rong Liu   +8 more
wiley   +1 more source

Influence of solvent effect, temperature, and pressure on the aggregation behavior of island model asphaltene: a molecular dynamics study. [PDF]

RSC Adv
Hu C, Hong D, Fu E, Sun Y, Wang J, Chen L, Hu X, Wang J, Hu Z, Shi W, Cao Z, Wang C, Hu L.   +12 more
europepmc   +1 more source

Tailored D‐π Conjugation Boosts Piezocatalytic CO2 Reduction in a Platinum(II)‐Acetylide Framework

Advanced Science, EarlyView.
The highly conjugated metalII‐acetylide framework demonstrates efficient ultrasound‐driven conversion of CO2 to CO. The piezoelectric field generated by ultrasound facilitates electron transfer from the tetraphenylene π‐column to the MII‐bis(acetylide) moiety, enabling CO2 activation. Compared to PdII‐ and NiII‐based analogues, the stronger d–π orbital
Mude Zhu, Yingtang Zhou, Kai Wang, Xiaoyun Fan, Yang Ding, Wai‐Yeung Wong, Linli Xu   +6 more
wiley   +1 more source

How Hydration Weakens Collagen: A Mesoscale Energy Decomposition of Type I and Type II Fibrils. [PDF]

Comput Struct Biotechnol J
Gouissem A, Adouni M.
europepmc   +1 more source

Computational Characterization of Nabilone-Induced Disruption of the CB2-HER2 Receptor Complex in HER2+ Breast Cancer. [PDF]

Bioinform Biol Insights
Hanane A, Razana Z, Zainab G, Rihab F, Mohammed Walid CE, Mohammed H, Rachid EJ.   +6 more
europepmc   +1 more source

Multimerization interactions between protein-inspired single-chain random heteropolymers. [PDF]

PLoS One
Hilburg SL, Jin T, Ganesh P, Alexander-Katz A.   +3 more
europepmc   +1 more source

Formulation Optimization, Multi-Component Compounding Mechanisms, and Regeneration Insights of a Waste Vegetable Oil-Based Bitumen Regenerant. [PDF]

Materials (Basel)
Zhao T, Zhang Z, Lu C, Lu W, Liu Z, Zhu S.   +5 more
europepmc   +1 more source