Web-based computational chemistry education with CHARMMing I: Lessons and tutorial.

ABSTRACT: This article describes the development, implementation, and use of web-based "lessons" to introduce students and other newcomers to computer simulations of biological macromolecules. These lessons, i.e., interactive step-by-step instructions for performing common molecular simulation tasks, are integrated into the collaboratively developed CHARMM INterface and Graphics (CHARMMing) web user interface (http://www.charmming.org). Several lessons have already been developed with new ones easily added via a provided Python script. 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 cour

SUBMITTER: Miller BT 

PROVIDER: S-EPMC4109840 | biostudies-literature | 2014 Jul

REPOSITORIES: biostudies-literature