Farzane Jalalypour

5 Questions 37 Answers 0 Followers

Questions related from Farzane Jalalypour

Calculating Potential of mean force (PMF) using SMD trajectories!?

---

26 February 2019 4,406 1 View

Compatible forcefield with charmm to simulate a protein containing Trimethyllysin!?

Hi all, I am trying to simulate a protein containing a modified Lysin : Trimethyllysine. I am a NAMD user and I couldn't find a proper forcefield (topology and parameter files) with charmm yet....

03 December 2018 4,744 8 View

How should I define "non protein" parts of PDB in Parameter file(charmm)?

Hi, I need help with performing a simulation of a ligand and a protein. I am using psfgen code and add a ligand as the second segment but my parameter file couldnt recognize the new molecule...

21 September 2018 2,803 5 View

What is the best alghorithm to superpose two protein? Same in sequence vary in shape?

these two algorithms seems fast and efficient for aligning (superpose) two proteins: Acta Chrystallogr. Sect. A 61 (2005) 478 [doi: 10.1107/S0108767305015266] J. Comput. Chem. 31 (2010)...

19 September 2018 2,148 1 View

Temperature control (via langevin) in Steered Molecular Dynamics!?

Dear all, I would like to know about the temperature control in Steered Molecular Dynamics. should I turn off langevin control in steered molecular dynamic? Thank you

06 June 2018 9,982 3 View