Balancing selectivity vs stability using molecular dynamics and umbrella sampling.
Department of Biology, Chemistry and Pharmacy, Freie Universität Berlin, Takustraße 3, 14195 Berlin, Germany.
Jeremie
J
Mortier
Department of Biology, Chemistry and Pharmacy, Freie Universität Berlin, Takustraße 3, 14195 Berlin, Germany.
Elisabeth K
EK
Nyakatura
Department of Physics, Freie Universität Berlin, Takustraße 3, 14195 Berlin, Germany.
Markus
M
Miettinen
Fritz Haber Institute, Faradayweg 4-6, 14195 Berlin, Germany.
Carsten
C
Baldauf
Department of Biology, Chemistry and Pharmacy, Freie Universität Berlin, Takustraße 3, 14195 Berlin, Germany.
Gerhard
G
Wolber
Department of Biology, Chemistry and Pharmacy, Freie Universität Berlin, Takustraße 3, 14195 Berlin, Germany.
Beate
B
Koksch