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

^*Corresponding author for this work

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 - 5 Jul 2000

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

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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",

month = jul,

day = "5",

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

language = "English",

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issn = "0192-8651",

publisher = "John Wiley \& Sons Inc.",

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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, 05.07.2000, p. 788-811.

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

TY - JOUR

T1 - 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

AU - Greatbanks, Stephen P.

AU - Gready, Jill E.

AU - Limaye, Ajay C.

AU - Rendell, Alistair P.

PY - 2000/7/5

Y1 - 2000/7/5

UR - https://www.scopus.com/pages/publications/0001563728

U2 - 10.1002/(SICI)1096-987X(20000715)21:9<788::AID-JCC7>3.0.CO;2-Q

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

M3 - Article

SN - 0192-8651

VL - 21

SP - 788

EP - 811

JO - Journal of Computational Chemistry

JF - Journal of Computational Chemistry

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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 5;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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