Results 141 to 150 of about 186,149 (308)

Multithreading for high performance finance risk analysis [PDF]

, 2013
This thesis was submitted for the degree of Master of Philosophy and awarded by Brunel UniversityWith the increasing of risks in the financial market, the models of risk management are developing quickly.
Wei, Wenqian
core  

Lessons From Drug Discovery for Cryoprotective Agent Design: An AI‐Oriented Perspective

Advanced Science, EarlyView.
Cryoprotectant design is reframed through the lens of drug discovery as a multiparameter optimization problem. This perspective highlights how AI and systematic design strategies could enable safer, more effective cryoprotectants, while identifying key limitations that currently constrain predictive progress in cryobiology. ABSTRACT Cryopreservation is
Dominika Wilczok, Jesús Valdés‐Hernández, Varinia Bernales, Alán Aspuru‐Guzik, Alex Zhavoronkov   +4 more
wiley   +1 more source

Sparse Pd–Te Covalent Bridges Drive Anomalous Bulk‐to‐Monolayer Electronic and Magnetic Evolution in FePd2Te2

Advanced Science, EarlyView.
Bulk FePd2Te2 contains sparse interlayer Pd–Te covalent bonds, giving it unexpectedly low exfoliation energy and enabling van der Waals‐like exfoliation. Cleaving these bonds during exfoliation makes the monolayer magnetically distinct from the bulk: magnetic anisotropy energy increases, and the strain‐response coefficient of the magnetic moment ...
Huaiyuan Zhao, Jianwen Fang, Mohan Luo, Yinuo Ye, Yulin Wang, Jianhui Yang, Hongwen Zhang, Peng Cheng   +7 more
wiley   +1 more source

Introduction to Monte Carlo simulation [PDF]

2008 Winter Simulation Conference, 2008
openaire   +1 more source

AI‐Physics‐Experiment Trinity for Integrated Protein Dynamics Modeling

Advanced Science, EarlyView.
This review unites experiments, physics‐based simulations, and AI as a synergistic triad for protein dynamics modeling. It highlights integrative strategies, resolves sampling and forcefield bottlenecks, and outlines challenges and future directions for accurate, interpretable conformational ensemble prediction.
Chen Shi, Minying Low, Peng Xiu, Kresten Lindorff‐Larsen, Yong Wang   +4 more
wiley   +1 more source

A Phase‐Resolved Geometric Deep Learning Framework Maps Structural Determinants of Disease‐Associated Protein Aggregation and Guides Suppressor Design

Advanced Science, EarlyView.
SKALE 2.0 maps disease‐associated protein aggregation as a phase‐resolved structural process, linking mutation‐induced geometric perturbations to nucleation, elongation, and suppressor design. Across neurodegenerative proteins, the framework reveals cryptic aggregation vulnerabilities, separates phase‐concordant and phase‐switching mutations, and ...
Jia Shen Sio, Wei Xuan Wilson Loo, Yan Shan Loo, Wen Xin Tan, Hui Xuan Lim, Huitao Liu, Chen Seng Ng   +6 more
wiley   +1 more source

Investigating the Sensitivity of the Diffusion MRI Signal to Magnetization Transfer and Permeability via Monte-Carlo Simulations. [PDF]

Magn Reson Med
Zheng Z, Miller KL, Tendler BC, Cottaar M.   +3 more
europepmc   +2 more sources

Taming Flexibility: Synergistic Pore and Polarity Engineering in a MOF for High‐Efficiency Xe/Kr Separation

Advanced Science, EarlyView.
Through a mixed‐ligand strategy that precisely regulates pore size and framework polarity, the Xe adsorption behavior is transformed from flexible to near‐rigid. ZIF‐7‐Cl(20) achieves sensitive recognition, efficient capture, and high selectivity for Xe, enabling high‐efficiency separation from Xe/Kr mixtures.
Tao Zhao, Xue Wang, Youjin Gong, Siqi Dong, Shunshun Xiong, Hui Xu, Aziz Bakhtiyarovich Ibragimov, Thamraa Alshahrani, He Zheng, Lin Li, Junkuo Gao   +10 more
wiley   +1 more source

Polarization Dynamics in Ferroelectrics: Insights Enabled by Machine Learning Molecular Dynamics

Advanced Science, EarlyView.
Machine learning molecular dynamics is presented as a route to capture polarization switching, domain wall kinetics, topological polar textures, and polar mechanical coupling beyond the limits of conventional atomistic methods. This Perspective surveys recent progress and identifies key methodological directions, including long‐range electrostatics ...
Dongyu Bai, Ri He, Junxian Liu, Liangzhi Kou   +3 more
wiley   +1 more source

Monte Carlo simulations of high pressure hydrogen [PDF]

, 2011
The aim of this Ph.D. thesis is the study of high pressure hydrogen phases, by means of Monte Carlo simulations, both on effective models and from ab initio simulations. The determination of the physical properties of hydrogen under extreme conditions is
LIBERATORE, ELISA
core