Dear All,
Is it possible to monitor the formation of water bridges between atoms?
For example, the formation of water bridges between DNA and ligand. So essentially we need to quantify the formation of hydrogen bonds formed between DNA and ligand that are mediated by water.
Something similar to the ptraj 'hbond' command with output of:
............................................................................................................................................................
DONOR ACCEPTORH ACCEPTOR
atom# :res.atom atom# :res.atom atom# :res.atom %occupied distance angle lifetime maxocc
............................................................................................................................................................
with possibly extra acceptor/donor groups to show connectivity between them.
Kind regards,
Andre
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Received on Thu Jun 28 2012 - 00:00:03 PDT
