Computational methods have revolutionised drug design by integrating molecular dynamics simulations with advanced free energy calculations. This approach allows researchers to predict binding ...

Molecular dynamics simulations have emerged as a pivotal tool in the study of polymers and soft matter, enabling scientists to bridge the gap between atomistic detail and mesoscale phenomena. These ...

In a study published in PNAS, a research team developed a new reinforcement learning-based enhanced sampling method called Adaptive Collective Variables Generator (Adaptive CVgen), which has been ...

In a study published in PNAS, a research team led by SHI Xinghua from the National Center for Nanoscience and Technology (NCNST) of the Chinese Academy of Sciences, in collaboration with GAO Huajian's ...

Structural alterations in the genome, particularly those leading to fusion oncogenes, represent cornerstone events in the biology of both solid and ...