2022
DOI: 10.1101/2022.05.12.491708
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LAWS: Local Alignment for Water Sites — tracking ordered water in simulations

Abstract: Protein solvation plays a crucial role in protein function; accurate modeling of protein-water interactions is important for understanding the molecular basis of protein function. In addition to protein structure, x-ray crystallography provides positions of crystallographic water sites (CWS) coordinated by the protein, which can serve as a strong benchmark for modeling accuracy. Such comparison requires special method-ological considerations that take into account the dynamic nature of proteins. However, exist… Show more

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