Balancing selectivity vs stability using molecular dynamics and umbrella sampling
J Cheminform
.
2014 Mar 11;6(Suppl 1):O22.
doi: 10.1186/1758-2946-6-S1-O22.
eCollection 2014 Mar.
Authors
Jeremie Mortier
1
,
Elisabeth K Nyakatura
1
,
Markus Miettinen
2
,
Carsten Baldauf
3
,
Gerhard Wolber
1
,
Beate Koksch
1
Affiliations
1
Department of Biology, Chemistry and Pharmacy, Freie Universität Berlin, Takustraße 3, 14195 Berlin, Germany.
2
Department of Physics, Freie Universität Berlin, Takustraße 3, 14195 Berlin, Germany.
3
Fritz Haber Institute, Faradayweg 4-6, 14195 Berlin, Germany.
PMID:
24765121
PMCID:
PMC3980163
DOI:
10.1186/1758-2946-6-S1-O22
No abstract available