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Questions related from Zaid Assaf
What is the best way to wash residual phosphoric acid out of chemically-activated carbon. In the literature, washing is mentioned, yet most don't explain how.
09 September 2019 6,385 4 View
According to the henderson hasselbalch equation, 50mM potassium phosphate buffer at pH 7.5 can be prepared by dissolving 41.1mMol of K2HPO4-2 and 8.9mMol of KH2PO4- in 1 L of water. However,...
08 August 2019 2,655 5 View
Water absorbs CO2 from the atmosphere and forms H2CO3. Carbonic acid in turn dissociates because it's a weak acid. If we were to measure the pKa of another weak acid in water that contains H2CO3...
03 March 2019 1,179 3 View
What would be an accurate method to measure the enthalpy of crystallization of a crystalline powder e.g Phenobarbital. DSC was my first thought, however, the lattice energy = Hfusion+ Hvap....
10 October 2018 7,794 4 View
Hello, Is there a software package to study the effects of the structured solvation shell around solutes in aqueous solutions? I am trying to 1)quantify the loss of entropy upon addition of a...
08 August 2018 1,951 6 View
Where can I find a table for phenobarbital water solubility and dependence on temperature? I have tried: 1) USP monograph 2) The manufacturer spec sheet (Sigma chemicals) 3)CAS 4) research...
12 December 2017 8,554 1 View
Hello, I am modelling flat sheets of graphite consisting of fused aromatic rings (all carbon). Do you recommend any special forcefield for that ? I am thinking of using GAFF or CHARMm...
09 September 2016 8,739 4 View
Hello, I am trying to build a server machine for molecular dynamics simulations. I will be using Tesla K20X for performing simulations (requires extensive communication between processors) and...
08 August 2016 816 3 View
Hi, I have few docked poses of a ligand inside a metalloenzyme that I want to minimise and subsequently score using QM/MM approach. Should I do a calculation for each tautomer separately ? Since...
05 May 2016 6,209 1 View
Hello, I have a trajectory of an explicitly solvated holo-enzyme (with the ligand bound) that I want to calculate the binding energy for. Binding energy is the sum of electrostatic interactions...
04 April 2016 7,950 2 View
Hi, I am currently working on an enzyme with zinc octahedral coordination. I want to calculate accurate partial charges for the enzymatic pocket in order to enhance docking. we will not be...
04 April 2016 4,220 2 View
Hey, Should I generate all tautomers or just use the canonical tautomer when preparing ligands for docking with CDocker algorithm ? Since the canonical tautomer is the one that will most likely be...
04 April 2016 855 3 View
Hello, I want to dock on major representative forms of an enzyme using "snapshots" from trajectory. I ran an 8ns MD simulation for a holo-enzyme in order to account for changes in the binding...
04 April 2016 9,849 3 View
