Vector Free Energy Calculation with Adaptive Biasing Force
18 Jun 2006 | Online Presentations | Contributor(s): Eric F Darve
This presentation discusses recent numerical methods to calculate the
free energy as a function of a reaction coordinate for bio-molecules.
Free energy is often called potential of mean force and represents the
effective potential experienced by a generalized coordinate for a
bio-molecular system. Examples of coordinates are distance between
molecules, orientation of a protein, dihedral angles along the
backbone of a protein... The mathematical theory that forms the
background of these techniques is discussed along with some numerical
examples with ion channels and small peptides.