Molecular simulation techniques have been universally accepted as a key tool in chemical education; however, most simulation programs can be very intimidating for the new user. Further, advanced methodologies (e.g., MD simulations, QM and QM/MM calculations) are often inaccessible to anyone outside of the academic laboratories where they are developed. To assist in overcoming these barriers we have been developing a Web-user interface for the CHARMM simulation package, CHARMMing (CHARMM interface and graphics, www.charmming.org). This tool provides a user-friendly interface for the preparation, submission, monitoring, and visualization of molecular simulations. Recently, we have implemented Web-based "lessons" into CHARMMing with the main goal of enhancing computational pedagogy; particularly useful to institutions that lack dedicated computational facilities. These lessons can be described as interactive step-by-step instructions for performing common molecular simulation tasks. In addition to CHARMMing's new lessons functionality, Web-based graphical capabilities have been overhauled and are fully compatible with modern mobile Web browsers (e.g., phones and tablets), allowing easy integration of these advanced simulation techniques into coursework. Additionally, we have also developed a freely-available tutorial (www.charmmtutorial.org to bridge the gap between graphical simulation set-up and the technical knowledge necessary to perform simulations without user interface assistance. In addition to catering to the novice, advanced multiscale modeling techniques have also been implemented into CHARMMing. Finally, we have also extended CHARMMing's capabilities to include a free fragment-based docking (and QSAR) protocol that allows users to set up and perform molecular docking calculations either directly on the CHARMMing Web server or on local HPC resources using the Web-generated job scripts.

CHARMM interface and graphics: A flexible web-user interface for education and application of molecular simulation and multiscale modeling

253rd National Meeting (2017)

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