Comparison of enzyme polarization of ligands and charge‐transfer effects for dihydrofolate reductase using point‐charge embedded ab initio quantum mechanical and linear‐scaling semiempirical quantum mechanical methods

Stephen P. Greatbanks; Jill E. Gready; Ajay C. Limaye; Alistair P. Rendell

doi:10.1002/(SICI)1096-987X(20000715)21:9<788::AID-JCC7>3.0.CO;2-Q

Comparison of enzyme polarization of ligands and charge‐transfer effects for dihydrofolate reductase using point‐charge embedded ab initio quantum mechanical and linear‐scaling semiempirical quantum mechanical methods

Stephen P. Greatbanks, Jill E. Gready, Ajay C. Limaye, Alistair P. Rendell

Research output: Contribution to journal › Article › peer-review

34 Citations (Scopus)

Original language	English
Pages (from-to)	788-811
Number of pages	24
Journal	Journal of Computational Chemistry
Volume	21
Issue number	9
DOIs	https://doi.org/10.1002/(SICI)1096-987X(20000715)21:9<788::AID-JCC7>3.0.CO;2-Q
Publication status	Published - 15 Jul 2000
Externally published	Yes

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10.1002/(SICI)1096-987X(20000715)21:9<788::AID-JCC7>3.0.CO;2-QLicence: In Copyright

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Greatbanks, S. P., Gready, J. E., Limaye, A. C., & Rendell, A. P. (2000). Comparison of enzyme polarization of ligands and charge‐transfer effects for dihydrofolate reductase using point‐charge embedded ab initio quantum mechanical and linear‐scaling semiempirical quantum mechanical methods. Journal of Computational Chemistry, 21(9), 788-811. https://doi.org/10.1002/(SICI)1096-987X(20000715)21:9<788::AID-JCC7>3.0.CO;2-Q

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title = "Comparison of enzyme polarization of ligands and charge‐transfer effects for dihydrofolate reductase using point‐charge embedded ab initio quantum mechanical and linear‐scaling semiempirical quantum mechanical methods",

author = "Greatbanks, {Stephen P.} and Gready, {Jill E.} and Limaye, {Ajay C.} and Rendell, {Alistair P.}",

year = "2000",

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doi = "10.1002/(SICI)1096-987X(20000715)21:9<788::AID-JCC7>3.0.CO;2-Q",

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Greatbanks, SP, Gready, JE, Limaye, AC & Rendell, AP 2000, 'Comparison of enzyme polarization of ligands and charge‐transfer effects for dihydrofolate reductase using point‐charge embedded ab initio quantum mechanical and linear‐scaling semiempirical quantum mechanical methods', Journal of Computational Chemistry, vol. 21, no. 9, pp. 788-811. https://doi.org/10.1002/(SICI)1096-987X(20000715)21:9<788::AID-JCC7>3.0.CO;2-Q

Comparison of enzyme polarization of ligands and charge‐transfer effects for dihydrofolate reductase using point‐charge embedded ab initio quantum mechanical and linear‐scaling semiempirical quantum mechanical methods. / Greatbanks, Stephen P.; Gready, Jill E.; Limaye, Ajay C. et al.

In: Journal of Computational Chemistry, Vol. 21, No. 9, 15.07.2000, p. 788-811.

Research output: Contribution to journal › Article › peer-review

TY - JOUR

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AU - Greatbanks, Stephen P.

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AU - Rendell, Alistair P.

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Greatbanks SP, Gready JE, Limaye AC, Rendell AP. Comparison of enzyme polarization of ligands and charge‐transfer effects for dihydrofolate reductase using point‐charge embedded ab initio quantum mechanical and linear‐scaling semiempirical quantum mechanical methods. Journal of Computational Chemistry. 2000 Jul 15;21(9):788-811. doi: 10.1002/(SICI)1096-987X(20000715)21:9<788::AID-JCC7>3.0.CO;2-Q

Comparison of enzyme polarization of ligands and charge‐transfer effects for dihydrofolate reductase using point‐charge embedded ab initio quantum mechanical and linear‐scaling semiempirical quantum mechanical methods

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