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. By harnessing our recent algorithmic innovations-particularly subtrajectory moves with high acceptance, coupled with asynchronous replica exchange featuring infinite swaps-we establish a highly parallelizable and rapidly converging path sampling protocol, compatible with diverse high-performance computing architectures. We demonstrate our approach on the liquid-vapor phase transition in superheated water, the unfolding of the chignolin protein, and water dissociation. The latter, performed at the ab initio level, achieves comparable statistical accuracy within days, in contrast to a previous study requiring over a year.

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. Method: Gait kinematics (inertial measurement units) and PFC activity (functional near-infrared spectroscopy) during STW and DTW were measured in 108 CLBP patients (79 females, 29 males). Additionally, pain intensity, kinesiophobia, pain coping strategies, depression and executive functioning were quantified and correlation coefficients were calculated to determine the associations between parameters. Results: The gait parameters showed small correlations with acute pain intensity, pain coping strategies and depression. Stride length and velocity during STW and DTW were (slightly to moderately) positively correlated with executive function test performance. Specific small to moderate correlations were found between the gait parameters and dorsolateral PFC activity during STW and DTW. Conclusion: Patients with higher acute pain intensity and better coping skills demonstrated slower and less variable gait, which might reflect a pain minimization strategy. Psychosocial factors seem to play no or only a minor role, while good executive functions might be a prerequisite for a better gait performance in CLBP patients. The specific associations between gait parameters and PFC activity during walking indicate that the availability and utilization of brain resources are crucial for a good gait performance.