Google LLC’s quantum division today released research showing that its Willow quantum chip can provide elegant and accurate simulations about the physical properties of molecules much faster than ...
Abstract: Predicting the ligand’s binding conformation within a target protein is a pivotal step in drug discovery. Despite its speed, molecular docking is ill-suited for blind docking where the ...
Article subjects are automatically applied from the ACS Subject Taxonomy and describe the scientific concepts and themes of the article. Beyond these BD–MD hybrid strategies, Dibak et al. (22) ...
ABSTRACT: The physicochemical property (PHP) and transport coefficients (TC) of liquid aluminum (Al) have been studied based on how they change with temperature (T), using the microscopic first-order ...
You are free to share (copy and redistribute) this article in any medium or format and to adapt (remix, transform, and build upon) the material for any purpose, even commercially within the parameters ...
In the present paper the dependence of the self-diffusion coefficient in liquids on temperature and density is discussed. Our calculations using the molecular dynamics method show that the diffusion ...
Risk patterns for second primary malignancies among human papillomavirus (HPV)–associated first primary cancer survivors in the United States. This is an ASCO Meeting Abstract from the 2025 ASCO ...
Intrinsically Disordered Proteins (IDPs) challenge traditional structure-function paradigms by existing as dynamic ensembles rather than stable tertiary structures. Capturing these ensembles is ...
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