Solvation Models in
CHARMm - Training

Overview - Solvation Models in CHARMm Training

This web-based short course will examine the major solvation models available in the most current Accelrys CHARMm release. Particular attention will be directed towards the generalized Born models, the Effective Energy Function model (EEF1), and implicit membrane models. Explicit solvation will also be briefly discussed. Methodologies found in Discovery Studio will also be highlighted. Lectures will encompass theoretical background of the methods, CHARMm syntax and usage, and examples.

Sample Agenda

• Introduction (10 minutes)
• The Solvation Problem: Overview and Explicit Solvation (30 minutes)
• Break (10 minutes)
• Generalized Born Methods: With and Without Membrane (60 minutes)
• Break (10 minutes)
• Other Implicit Solvation Models: Alternatives to Generalized Born (30 minutes)
• Question and Answer Period (30 minutes)