The authors present a set of wrappers around previously developed software and machine-learning toolkits, and demonstrate their use in identifying endogenous sterols binding to a GPCR. The resulting ...

Abstract: DeepMD-kit enables deep learning-based molecular dynamics (MD) simulations that require efficient parallelization to leverage modern HPC architectures. In this work, we optimize DeepMD-kit ...

Protein serine/threonine kinases (STKs) regulate critical signaling pathways involved in cell growth, proliferation, metabolism, and apoptosis. Aberrant kinase activity is implicated in diverse human ...

1 Department of Nutrition, Nanjing University of Chinese Medicine, Nanjing, China. 2 Nanjing Foreign Chinese Language School, Nanjing, China. 3 School of Traditional Chinese Pharmacy, China ...

Overview Antimicrobial resistance represents a critical global health challenge. Among resistant pathogens, Klebsiella pneumoniae has emerged as a significant concern due to its ability to produce New ...

The electronic structure, atomistic simulation, and experimental data work together for the parametrization of an efficient CG model. In recent years, data-driven machine learning techniques have ...

Molten carbon can form into either diamond or graphite. A new study shows how graphite can sometimes form even under conditions that should lead to diamond. (Getty Images) The graphite found in your ...

Creative Commons (CC): This is a Creative Commons license. Attribution (BY): Credit must be given to the creator. Non-Commercial (NC): Only non-commercial uses of the work are permitted. No ...

Creative Commons (CC): This is a Creative Commons license. Attribution (BY): Credit must be given to the creator. Understanding olfactory receptor (OR)–odorant interaction is crucial for unraveling ...

A single atom has performed the first full quantum simulations of how certain molecules react to light. The researchers who carried out the feat say that their minimalistic approach could dramatically ...