Results 131 to 140 of about 52,027 (252)

A Conserved Isoleucine Gates the Diffusion of CO and O2 to the Active Site of NiFe CO‐Dehydrogenase

Angewandte Chemie, EarlyView.
A combination of protein film electrochemistry and site‐directed mutagenesis shows that isoleucine 563 (numbering of Thermococcus sp. AM4) gates the arrival of both CO and O2 to the active site of the nickel‐iron CO dehydrogenases. Mutations at this position increase the resistance to O2 at the cost of a slower reaction with CO.
Laura Opdam, Marta Meneghello, Chloé Guendon, Jade Chargelègue, Andrea Fasano, Aurore Jacq‐Bailly, Christophe Léger, Vincent Fourmond   +7 more
wiley   +2 more sources

Challenge inspections in Arms Control treaties: Any lessons for strengthening NPT verification. [Non-Proliferation Treaty (NPT)]

, 1992
Recent revelations of an ongoing and sophisticated nuclear weapons development program in Iraq have lead to suggestions for strengthening International Atomic Energy Agency (IAEA) safeguards.
Allentuck, J.
core  

Sampling Strategy: An Overlooked Factor Affecting Artificial Intelligence Prediction Accuracy of Peptides’ Physicochemical Properties

Advanced Intelligent Discovery, EarlyView.
This study reveals that sampling strategy (i.e., sampling size and approach) is a foundational prerequisite for building accurate and generalizable AI models in peptide discovery. Reaching a threshold of 7.5% of the total tetrapeptide sequence space was essential to ensure reliable predictions.
Meiru Yan, Ankeer Abuduhebaier, Haojin Zhou, Jiaqi Wang   +3 more
wiley   +1 more source

Coarse‐Grained Simulations Rationalize Thermosensitivity and Hydrolytic Degradation of Vinyl Copolymers Obtained by Radical Ring‐Opening Polymerization

Angewandte Chemie, EarlyView.
Coarse‐grained (CG) molecular dynamics simulations were used to predict the upper critical solution temperature of copolymers obtained by radical ring‐opening copolymerization of cyclic ketene acetals and vinyl monomers, and to account for their unique degradation kinetics under physiological conditions by evaluating the solvation of their ester groups.
Ping Gao, Yingmin Jiang, Tâp Ha‐Duong, Julien Nicolas   +3 more
wiley   +2 more sources

Comparison of DeePMD, MTP, GAP, ACE and MACE Machine‐Learned Potentials for Radiation‐Damage Simulations: A User Perspective

Advanced Intelligent Discovery, EarlyView.
The authors evaluated six machine‐learned interatomic potentials for simulating threshold displacement energies and tritium diffusion in LiAlO2 essential for tritium production. Trained on the same density functional theory data and benchmarked against traditional models for accuracy, stability, displacement energies, and cost, Moment Tensor Potential ...
Ankit Roy, Ram Devanathan, Sarah Allec, Giridhar Nandipati, Andrew M. Casella, David J. Senor, Duane D. Johnson, Ganesh Balasubramanian, Ayoub Soulami   +8 more
wiley   +1 more source

Accelerating Discovery of Organic Molecular Crystals via Materials Informatics and Autonomous Experiments

Advanced Intelligent Discovery, EarlyView.
Materials informatics and autonomous experimentation are transforming the discovery of organic molecular crystals. This review presents an integrated molecule–crystal–function–optimization workflow combining machine learning, crystal structure prediction, and Bayesian optimization with robotic platforms.
Takuya Taniguchi, Kazuki Ishizaki, Ryo Fukasawa   +2 more
wiley   +1 more source

Multiscale and Multi‐Timestep Switching of Multiple Machine Learning Force Fields for Artificial Intelligence‐Driven Materials Simulations

Advanced Intelligent Discovery, EarlyView.
Deep Potential model switching accelerates molecular dynamics by using a faster 4 Å model for most timesteps and periodically applying a high‐accuracy 6 Å model. Validation on solid TiO2 and liquid PEG shows preserved RDF correlations and stable NPT behavior, while NVE energy‐drift analyses identify cases requiring additional validation.
Ryuya Kanda, Megumu Yamazaki, Yuta Yoshimoto, Shintaro Izumi, Atsuki Inoue, Hiroshi Kawaguchi, Yasufumi Sakai   +6 more
wiley   +1 more source

Modified Titanium Dental Implants: The Current Progress of Soft‐Tissue Integration Methods

Advanced NanoBiomed Research, EarlyView.
Dental implants are an established solution for tooth loss, yet achieving soft tissue integration (STI) around the transmucosal region remains a challenge. The natural tooth–gingiva interface is poorly replicated on titanium implants. This review explores surface modification strategies, ranging from surface chemistry and topography to biological ...
Daniel De Maria, Amy Gelmi, Peter C. Sherrell, Stefan Di Medio, Nhiem Tran, Kate Fox   +5 more
wiley   +1 more source

Pefloxacin penetration into human necrotic pancreatic tissue (NPT):

, 1995
Pefloxacin concentrations were determined in necrotic pancreatic tissue and in serum of patients.High drug concentrations were determined in NPT. The NPT/serum ratio ranged from 0.9 to 5.1.
BERTAZZONI MINELLI, Elisa, H. Abbas, BASSI, Claudio, M. Falconi, PEDERZOLI, Paolo, A. Benini   +5 more
core   +1 more source

Why the 1999 Preparatory Committee session for the 2000 NPT Review Conference is so crucial for the strengthened review process

, 1999
Bailey, Emily
core   +1 more source