QM/MM Free-Energy Perturbation Compared to Thermodynamic Integration and Umbrella Sampling:  Application to an Enzymatic Reaction

scientific article (publication date: March 2006)

QM/MM Free-Energy Perturbation Compared to Thermodynamic Integration and Umbrella Sampling:  Application to an Enzymatic Reaction is …
instance of (P31):
scholarly articleQ13442814

External links are
P356DOI10.1021/CT050252W
P3181OpenCitations bibliographic resource ID793275
P698PubMed publication ID26626532

P50authorHans Martin SennQ42743329
Johannes KästnerQ57004811
Walter ThielQ109205
P2093author name stringNikolaj Otte
Stephan Thiel
P433issue2
P304page(s)452-461
P577publication date2006-03-01
P1433published inJournal of Chemical Theory and ComputationQ1768377
P1476titleQM/MM Free-Energy Perturbation Compared to Thermodynamic Integration and Umbrella Sampling:  Application to an Enzymatic Reaction
P478volume2

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