Re: [PyMOL] on contact surface and domain angle

2016-04-04 Thread Engin Özkan
Hi, On 4/4/16 6:04 PM, João M. Damas wrote: > formula you present gives "twice" the BSA, depending of the definition Agreed on all points, except that by my reading of the literature (since the days of Chothia and colleagues, 1970s through this century), the definition for BSA (or more

Re: [PyMOL] on contact surface and domain angle

2016-04-04 Thread João M . Damas
In theory, BSA is easy, if one is looking for just a general idea. Otherwise, it may get complicated. The formula you present gives "twice" the BSA, depending of the definition you are looking for. There are also other ways to calculate the BSA. The BSA is also dependent on the probe size. João

Re: [PyMOL] on contact surface and domain angle

2016-04-04 Thread Fotis Baltoumas
Hello, While there is no ready-to-use buried surface area (BSA) calculation command, it is extremely easy to do it yourself. Just calculate the accessible surface area (ASA) values (see the Get_Area command on how to do that: http://www.pymolwiki.org/index.php/Get_Area) for the entire complex and

[PyMOL] on contact surface and domain angle

2016-04-04 Thread Smith Liu
Dear All, Will you please tell me the command to calculate the contact surface area between 2 sub-units in the protein complex? Will you please also tell me the command to calculate the angle in degree between 2 domains in a sub-unit? Smith