Re: [gmx-users] Question about setting deprotonated cys in enzyme structure ....

2010-04-13 Thread XAvier Periole
On Apr 13, 2010, at 21:23, Alberto Sergio Garay wrote: Dear all I am preparing the topology for my enzyme molecule using pdb2gmx tool. But first of all, I run a PROPKA program in order to assign the correct protonation state for my molecule. As a result of this calculation I obtaine

Re: [gmx-users] Question about setting deprotonated cys in enzyme structure ....

2010-04-13 Thread Justin A. Lemkul
Alberto Sergio Garay wrote: Dear all I am preparing the topology for my enzyme molecule using pdb2gmx tool. But first of all, I run a PROPKA program in order to assign the correct protonation state for my molecule. As a result of this calculation I obtained a pair of cysteines which should

[gmx-users] Question about setting deprotonated cys in enzyme structure ....

2010-04-13 Thread Alberto Sergio Garay
Dear all I am preparing the topology for my enzyme molecule using pdb2gmx tool. But first of all, I run a PROPKA program in order to assign the correct protonation state for my molecule. As a result of this calculation I obtained a pair of cysteines which should be deprotonated at pH 7 (f