The authors present an important multi-scale computational platform, which aims to automate the workflow for coarse-grained simulations of biomolecules in the framework of the popular MARTINI model.

Article subjects are automatically applied from the ACS Subject Taxonomy and describe the scientific concepts and themes of the article. This study focuses on the development of a continuous-flow ...

The Africa Program achieves its mission through in-depth research that offers practical solutions to key challenges in US-Africa relations. The Africa Program's flagship initiatives include the ...

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A Kennedy, a former Republican, and a political insider: Meet the crowded field of Democrats running in NY-12 ...

Relative binding free energy calculations have become an integral computational tool for lead optimization in structure-based drug design. Classical alchemical methods, including free energy ...

LaDyBUGS is an efficient alchemical free energy method for computing free energy differences between two or more chemical states. LaDyBUGS uses Gibbs sampling to sample alchemical transformations ...

particle filtering: bootstrap filter, guided filter, APF. resampling: multinomial, residual, stratified, systematic and SSP. possibility to define state-space models using some (basic) form of ...

Single-cell multiomics technologies, where the transcriptomic and epigenomic profiles are simultaneously measured in the same set of single cells, pose significant challenges for effective integrative ...

The performance comparison of reconstructed and enriched networks with that of the original networks is first carried out by leave-one-out validation. The top protein function prediction is selected ...

Interfaces and their dynamics are critical in many biological, physical, and industrial processes. However, the thermodynamics of interfaces far from equilibrium are subtle and have not been firmly or ...