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 ...

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Probabilistic computers operate on probabilistic or p-bits that fluctuate between -1 and +1 randomly with probability given its neighbors: This framework realises classical computation in an ...

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 ...

Immiscible fluids are found everywhere—examples include vinaigrette and ouzo in the kitchen, multiphase hydrocarbon–water mixtures common in oil extraction, and in virtually all living things. Within ...

Metabolomics characterizes metabolites with high-throughput techniques. Recently, liquid chromatography mass spectrometry (LC-MS) has become widely adopted by the metabolomics community as a powerful ...

Bayesian Networks are graphical models useful for various applications, including time series prediction and anomaly detection. Bayesian inference offers a robust set of tools for modelling ...

Genetic recombination processes, such as reassortment, make it complex or impossible to use standard phylogenetic and phylodynamic methods. This is due to the fact that the shared evolutionary history ...