Highly parallelizable path sampling with minimal rejections using asynchronous replica exchange and infinite swaps.

Capturing rare yet pivotal events poses a significant challenge for molecular simulations. Path sampling provides a unique approach to tackle this issue without altering the potential energy landscape or dynamics, enabling recovery of both thermodynamic and kinetic information. However, despite its exponential acceleration compared to standard molecular dynamics, generating numerous trajectories can still require a long time.

Associations between gait performance and pain intensity, psychosocial factors, executive functions as well as prefrontal cortex activity in chronic low back pain patients: A cross-sectional fNIRS study.

Introduction: Activities of daily living, such as walking, are impaired in chronic low back pain (CLBP) patients compared to healthy individuals. Thereby, pain intensity, psychosocial factors, cognitive functioning and prefrontal cortex (PFC) activity during walking might be related to gait performance during single and dual task walking (STW, DTW). However, to the best of our knowledge, these associations have not yet been explored in a large sample of CLBP patients.