Dataset for the paper "Orientation Dependence of Relative Current Blockade in Single Amino Acid Translocation through a Graphene Nanopore."

In the Analysis folder, there are separate folders for translocation in monolayer and bilayer graphene pore. In each of this folder, tha raw data derived from the five replicas of production run, has been saved. To describe the naming, PQ_pull_zx_1_ALA.dat represents a quantity PQ for the 1st trajcetory of translocation of Alanine (ALA) in zx orientation. For static amino acids, _fixed_ has been used in the naming instead of _pull_ .

Current: This folder contains the currents calculated from the trajcetories. The pull folder is for the case when the amino acids are translocating. The static folder is for the case when the amino acids are fixed at the center of the pore. The first column is the time, the second column represents the current.

Force: This contains pulling force profiles derived from the translocation studies. . The first column is the time, the second column represents the force.

Rg: Here, the total radius of gyration (column 2) and radius of gyration about x,y,z axes (column 3,4,5) for translocating amino acids are stored.

Dipole: The magnitude of the total dipole moment of the amino acids (column 5) and their components (x-comp: column 2, y-comp: column 3, z-comp: column 4) has been stored here.

Cosphi: This folder contains the alignment of dipole moment vector with respect to the Z axis in terms of cosine of the angle between them.

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In the Processed_I&F folder, we store the data for current (I) and force (F) after processing the raw data. For example, the file ALA_ml_zx_avg.txt represents the data for ALA translocation in zx orientation through a monolayer graphene pore. The first column is the z coordinate of the COM of the amino acid, the second one is for force, the third one represents current and the time is in the fourth column.

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In the folder named Trajectory, as examples we provide the trajcetory (.xtc) file along with structure file(.gro) for one run of i) openpore simulation in 1V, ii) translocation (1V) of Proline (PRO) in zz orientation for both monolayer and bilayer graphene pore, iii) static/fixed ARG in zx orientation at monolayer pore.

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We also provide videos demonstrating the trajcetory of ARG in zx and zz orientation as examples of pulling.