I've been trying to calculate the solvent accessible surface area of a particular set of atoms in a given 3D conformation.
I realise that the VSA descriptors component provides a breakdown of the atomic surface area contributions of each atom. However, it does this purely based on 2D rules, which is not suitable when the purpose is to differentiate cases where the 3D exposure of particular groups (e.g. due to steric crowding and/or internal H-bonding) is the critical factor under investigation.
It seems like a really simple request in theory but in practice I'm struggling to find any way to do it - your help would be greatly appreciated
I realise that the VSA descriptors component provides a breakdown of the atomic surface area contributions of each atom. However, it does this purely based on 2D rules, which is not suitable when the purpose is to differentiate cases where the 3D exposure of particular groups (e.g. due to steric crowding and/or internal H-bonding) is the critical factor under investigation.
It seems like a really simple request in theory but in practice I'm struggling to find any way to do it - your help would be greatly appreciated
