summary of select research projects (early 2013)
DESCRIPTION
TRANSCRIPT
Jensen group: summary of select research projects
Method development / simula2ons (50%/50%)
PROPKA: Rapid predic<on of pH-‐dependent proper<es of proteins Charges of ionizable groups/iso-‐electric points Change in charge upon binding/complexa2on
pH-‐ac2vity profiles pH-‐stability profiles
Quantum Chemistry: predic<on of enzyma<c reac<on mechanisms barrier heights (kcat)
Effect of muta2ons on barrier heights/Enzyme design (Enzyme-‐substrate binding energy: KS)
Protein structure predic<on using NMR chemical shiDs + other experimental data
w/ Thomas Hamelryck, Kresten Lindorff-‐Larsen, Kaare Teilum
50
55
60
65
70
75
80
2 4 6 8 10 12
pH
Tm
(d
eg
rees C
)
14
16
18
20
22
24
26
Free e
nerg
y (
kcal/
mo
l)
Tm!
pH 6!
1XNB!
1XNB!
1QH7!
1QH7!
hMp://dx.doi.org/10.1021/bi7016365
3
+ +
+ 10 H+
Mason & Jensen Proteins 2008
Func2on: Protein-‐Protein Binding
kcat =kThe−ΔG
≠ /RT
Δ(ΔG≠ ) = 1.36 kcal/mol
Is one order of magnitude change in kcat at 25 oC
hMp://arxiv.org/abs/1212.6172 PLoS ONE, submiMed
Es<ma<on of Barrier Heights Casper Steinmann
Rapid Screening of mutants Mar2n Hediger
Work in progress and hMp://arxiv.org/abs/1209.4469
Quantum Chemistry
Proteins Structure Determina<on from Chemical ShiDs
Anders Christensen