Continuum electrostatics and Monte Carlo redox-protonation computations in dark-operating PChOR

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dataset

posted on 2015-03-18, 11:30 authored by Pedro SilvaPedro Silva

Input and output files for the continuum electrostatics and Monte Carlo computations described in "With or without light: comparing the reaction mechanism of dark-operative protochlorophyllide oxidoreductase with the energetic requirements of the light-dependent protochlorophyllide oxidoreductase" PeerJ, 2014, e551

MEAD (Bashford) can be obtained from http://stjuderesearch.org/site/lab/bashford

MCRP (Baptista et al.) can be obtained from http://www.itqb.unl.pt/labs/molecular-simulation/in-house-software