Saturday, August 6, 2011

Taxonomy of Empirical Valence Bond methods

The use of Empirical Valence Bond methods to describe chemical reactions in complex environments (e.g. solvents and proteins) was pioneered by Warshel. I found the useful table below in a Comment by Jan Florian, arguing that some "new" methods with new acronyms are actually misnomers. [Aside: this is the same issue as The Best Paper Title and Abstract Ever].

Table 1: Taxonomy of the EVB and Earlier Methodsa
year1954198019911996199719982001
acronymVBbEVBEVBAVBextendedEVBMS-EVBMC-MM
principalauthorCoulson1Warshel2-6Miller12McCammon11,19Borgis15Voth14Truhlar10,13
no.ofVBstates32−822−8206−102
HiicMorseMorse+MMMorse+MMMorse+MMMorse+MMMorse+MMMM
Hijcexpfunctionconstorexp functionexpfunctionconstexpfunctiongeneralfunctiongeneralfunction
analyticalforcesdnoyesnoyesyesyesyes
solventenoinHiinoinHiiinHiiinHiiandHijno
studiedenergysurfHbondingenzymecatal, solnreacnsdouble-well potentialsphospholipase catalysishydratedprotonhydratedprotonHtransfer
systsize(no.ofatoms)32to104n/a2to1044004003−13

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