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Questions related from Raphael Onuku
In a protein-drug(ligand) interaction, is there any significance to whether the protein is the donor or the acceptor of a group?
02 March 2021 2,946 3 View
I would like to run a Molecular Dynamics (MD) simulation using GROMACS in a high-performance computing server. Is there any freely available one out there? If yes, please do not fail to make...
17 February 2021 2,773 3 View
We are preparing to submit a manuscript in field of Computational Chemistry (Computer aided-drug design). However. due to our current budget we won't be able to afford the cost of the processing...
02 July 2020 8,401 3 View
In nvt.mdp file during protein-ligand complex MD Simulation, you have: title = Protein-ligand complex NVT equilibration define = -DPOSRES ; position restrain...
23 June 2020 7,213 1 View
During the execution of the following command: gmx grompp -f ions.mdp -c solv.gro -p topol.top -o ions.tpr in Gromacs MD Simulation, I get the following result with errors. GROMACS: gmx...
12 June 2020 7,106 6 View
I stumbled on that statement above via twitter. What's the significance of switching the lys and pro in human insulin to you?
25 May 2020 7,882 0 View
In computational physics and chemistry, the Hartree–Fock (HF) method is a method of approximation for the determination of the wave function and the energy of a quantum many-body system in a...
03 March 2019 2,615 5 View
