Web-based front end interfaces to scientific applications are important tools that allow researchers to utilize a broad range of software packages with just an Internet connection and a browser. One such interface, CHARMMing (CHARMM interface and graphics), allows researchers to take advantage of the functionality of the powerful and widely used molecular software package CHARMM. CHARMMing incorporates tasks such as molecular structure analysis, energy minimization, molecular dynamics and other techniques commonly used by computational life scientists. We are extending CHARMMing's capabilities to include common drug discovery tasks, multiscale modeling, and advanced visualization. These facilities include (but are not limited to) docking, virtual screening and virtual target screening. As part of this undertaking docking and scoring protocols that utilize the latest CHARMM protein, nucleic acid and small molecule force fields are being developed and evaluated.

Development of the CHARMM inteface and graphics Web User Interface as a platform for comptuer aided drug design

247th National Meeting (2014)

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