CAII is loaded into well A1 of ITC plate
CBS is loaded into well 1 of vial holder
"""
from itctools.itctools import ureg, Quantity
from itctools.procedures import ITCProtocol, ITCExperimentSet, ITCExperiment, ITCHeuristicExperiment
from itctools.materials import Solvent, Compound, SimpleSolution
from itctools.labware import Labware, PipettingLocation
import pprint
import copy
# The sample cell volume in microliters
cell_volume = 202.8
# Define solvents.
water = Solvent('water', density=0.9970479 * ureg.gram / ureg.milliliter)
buffer = Solvent(
'buffer', density=1.014 * ureg.gram /
ureg.milliliter) # TODO is our density the same as the HOST-GUEST buffer?
# Define compounds.
caii = Compound('CAII',
molecular_weight=29246.0 * (ureg.gram / ureg.mole),
purity=1.)
cbs = Compound('CBS',
molecular_weight=201.2 * (ureg.gram / ureg.mole),
purity=0.97)
#Ka (association constants) TODO Add this to the compound properties? (maybe a dict with protein as key)
cbs_ka = 50 * 1.203e6 / ureg.molar
"""
Script for generation of input files for host to guest ITC titrations.
"""
import numpy as np
from itctools.itctools import ureg, Quantity
from itctools.procedures import ITCProtocol, ITCExperimentSet, ITCExperiment, ITCHeuristicExperiment
from itctools.materials import Solvent, Compound, SimpleSolution
from itctools.labware import Labware, PipettingLocation
#######################################
# Below are the params needed to specify.
#######################################
# Define solvents.
water = Solvent('water', density=0.9970479 * ureg.gram / ureg.milliliter)
buffer = Solvent('buffer', density=1.014 * ureg.gram / ureg.milliliter)
# The sample cell volume in microliters
cell_volume = 202.8
# Define compounds.
# each experiment takes about 50 mins, cleaning takes 2.5
nguests = 1
assert (nguests == 1)
host = Compound('host',
molecular_weight=1134.987 * ureg.gram / ureg.mole,
purity=0.98)
guest_molecular_weights = [215.76]