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About CURP
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What is CURP for?
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CURrent calculation for Proteins (CURP) permits to compute energy/heat currents and atomic stress tensors in a protein, given atomic coordinates and velocity trajectories obtained through molecular dynamics (MD).

Flow diagram of CURP calculations
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 The CURP program is designed for the analysis of (1) energy/heat current during vibrational energy relaxation and (2) atomic stress tensors or the flow of linear momenta in the thermally fluctuating protein media. The flowchart of the CURP calculation procedure is shown below.

.. image:: flowchart.png
   :scale: 80%




License
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.. literalinclude:: ../../LICENSE.txt
   :tab-width: 5

Citation
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Please cite the following references when you use the CURP program.
(1) The most recent version of the CURP program (v.1.3)
T. Yamato et al. "Computational study on the thermal conductivity of a protein" (to be submitted)

(2) The main citation of the CURP program

T.Ishikura, Y.Iwata, T.Hatano and T.Yamato, "Energy exchange network of inter-residue interactions within a thermally fluctuating protein molecule: A computational study" *J. Comput. Chem.* 36:1709-1718 (2015).

(3) Atomic stress tensor analysis

T.Ishikura, T.Hatano and T.Yamato,  "Atomic  stress  tensor analysis of proteins", *Chem. Phys. Lett.* 539:144-150 (2012).

(4) Energy flow analysis of proteins

T.Yamato, "Energy flow pathways in photoactive yellow proteins", in *Proteins: energy, heat, and signal flow*, eds. D.M. Leitner & J.E. Straub, pp. 129-147, (2009), Taylor and Francis.

T.Ishikura and T.Yamato, "Energy transfer pathways relevant for long-range intramolecular signaling of photosensory protein revealed by microscopic energy conductivity", *Chem. Phys. Lett.* 432:533-537, (2006).

D.Leitner and T. Yamato, "Mapping energy transport networks in proteins" *Rev. Comput. Chem.* 31: 63-113 (2018).