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Dr. Claudia Leticia Gomez Flores
,
Denis Maag
,
Mayukh Kansari
,
Van-Quan Vuong
,
Stephan Irle
,
Frauke Gräter
,
Tomáš Kubař
,
Marcus Elstner
(2022).
Accurate Free Energies for Complex Condensed-Phase Reactions Using an Artificial Neural Network Corrected DFTB/MM Methodology
.
J. Chem. Theory Comput.
.
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Denis Maag
,
Marina Putzu
,
Dr. Claudia Leticia Gomez Flores
,
Frauke Gräter
,
Marcus Elstner
,
Tomáš Kubař
(2021).
Electrostatic interactions contribute to the control of intramolecular thiol–disulfide isomerization in a protein
.
Phys. Chem. Chem. Phys.
.
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