Combined covalent-electrostatic model of hydrogen bonding improves structure prediction with Rosetta
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Combined covalent-electrostatic model of hydrogen bonding improves structure prediction with Rosetta. / O'Meara, Matthew J; Leaver-Fay, Andrew; Tyka, Michael D; Stein, Amelie; Houlihan, Kevin; DiMaio, Frank; Bradley, Philip; Kortemme, Tanja; Baker, David; Snoeyink, Jack; Kuhlman, Brian.
In: Journal of Chemical Theory and Computation, Vol. 11, No. 2, 2015, p. 609-622.Research output: Contribution to journal › Journal article › Research › peer-review
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TY - JOUR
T1 - Combined covalent-electrostatic model of hydrogen bonding improves structure prediction with Rosetta
AU - O'Meara, Matthew J
AU - Leaver-Fay, Andrew
AU - Tyka, Michael D
AU - Stein, Amelie
AU - Houlihan, Kevin
AU - DiMaio, Frank
AU - Bradley, Philip
AU - Kortemme, Tanja
AU - Baker, David
AU - Snoeyink, Jack
AU - Kuhlman, Brian
PY - 2015
Y1 - 2015
N2 - Interactions between polar atoms are challenging to model because at very short ranges they form hydrogen bonds (H-bonds) that are partially covalent in character and exhibit strong orientation preferences; at longer ranges the orientation preferences are lost, but significant electrostatic interactions between charged and partially charged atoms remain. To simultaneously model these two types of behavior, we refined an orientation dependent model of hydrogen bonds [Kortemme et al. J. Mol. Biol. 2003, 326, 1239] used by the molecular modeling program Rosetta and then combined it with a distance-dependent Coulomb model of electrostatics. The functional form of the H-bond potential is physically motivated and parameters are fit so that H-bond geometries that Rosetta generates closely resemble H-bond geometries in high-resolution crystal structures. The combined potentials improve performance in a variety of scientific benchmarks including decoy discrimination, side chain prediction, and native sequence recovery in protein design simulations and establishes a new standard energy function for Rosetta.
AB - Interactions between polar atoms are challenging to model because at very short ranges they form hydrogen bonds (H-bonds) that are partially covalent in character and exhibit strong orientation preferences; at longer ranges the orientation preferences are lost, but significant electrostatic interactions between charged and partially charged atoms remain. To simultaneously model these two types of behavior, we refined an orientation dependent model of hydrogen bonds [Kortemme et al. J. Mol. Biol. 2003, 326, 1239] used by the molecular modeling program Rosetta and then combined it with a distance-dependent Coulomb model of electrostatics. The functional form of the H-bond potential is physically motivated and parameters are fit so that H-bond geometries that Rosetta generates closely resemble H-bond geometries in high-resolution crystal structures. The combined potentials improve performance in a variety of scientific benchmarks including decoy discrimination, side chain prediction, and native sequence recovery in protein design simulations and establishes a new standard energy function for Rosetta.
KW - Hydrogen Bonding
KW - Models, Chemical
KW - Models, Molecular
KW - Molecular Structure
KW - Software
KW - Static Electricity
U2 - 10.1021/ct500864r
DO - 10.1021/ct500864r
M3 - Journal article
C2 - 25866491
VL - 11
SP - 609
EP - 622
JO - Journal of Chemical Theory and Computation
JF - Journal of Chemical Theory and Computation
SN - 1549-9618
IS - 2
ER -
ID: 203256291