Structure-based drug design benefits from the computational evaluation of the locations and energetics of water molecules. This has led to the development of promising new methods such as WaterMap, 3D-RISM, WaterFLAP, SZMAP, WaterRank, and Grand Canonical Monte Carlo (GCMC) simulations. Yet, these methods are complicated and not accessible to the typical medicinal chemist. To provide access to GCMC water molecule simulations, we have created a new web application (Bmaps) that is easy to use and backed by cloud computing (http://www.boltzmannmaps.com). Users do not need any hardware or downloadable software, just a web browser and internet connection. During this presentation, we will introduce the BMaps web application (Figure 1) and will compare the GCMC simulations to other water molecule mapping methods using a previously published benchmark study that included nine bromodomain structures.

Accurate water molecule simulations for drug discovery made practical using a web-browser application and cloud computing

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.