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Browsing by Author Cummins, Peter

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Showing results 1 to 17 of 17

Calculation of a complete enzymic reaction surface: Reaction and activation free energies for hydride-ion transfer in dihyrofolate reductase

Author(s)Cummins, Peter; Rostov, Ivan; Gready, Jill
TypeJournal article
Date Published2007
Date Created-

Combined quantum and molecular mechanics (QM/MM) study of the ionization state of 8-methylpterin substrate bound to dihydrofolate reductase

Author(s)Cummins, Peter; Gready, Jill
TypeJournal article
Date Published2000
Date Created-

Comparison of linear-scaling semiempirical methods and combined quantum mechanical / molecular mechanical methods applied to enzyme reactions

Author(s)Titmuss, Stephen; Cummins, Peter; Bliznyuk, Andrei, et al
TypeJournal article
Date Published2000
Date Created-

Comparison of Linear-Scaling Semiempirical Methods and Combined Quantum Mechanical/Molecular Mechanical Methods for Enzymic Reactions. II. An Energy Decomposition Analysis.

Author(s)Titmuss, Stephen; Cummins, Peter; Rendell, Alistair, et al
TypeJournal article
Date Published2002
Date Created-
02_Cummins_Comparison_of_semiempirical_2002.pdf.jpg

Comparison of semiempirical and ab initio QM decomposition analyses for the interaction energy between molecules

Author(s)Cummins, Peter; Titmuss, Stephen; Jayatilaka, Dylan, et al
TypeJournal article
Date Published2002
Date Created-

Computational Methods for the Study of Enzymic Reaction Mechanisms. 1. Application to the Hydride Transfer Step in the Catalysis of Dihydrofolate Reductase

Author(s)Cummins, Peter; Greatbanks, S; Rendell, Alistair, et al
TypeJournal article
Date Published2002
Date Created-

Conformation of Prion Protein Repeat Peptides Probed by FRET Measurements and Molecular Dynamics Simulations

Author(s)Gustiananda, Marsia; Liggins, John; Cummins, Peter, et al
TypeJournal article
Date Published2004
Date Created-

Dihydrofolate Reductase: Free Energy Calculations for the Design of Mechanism-Based Inhibitors

Author(s)Gready, Jill; Cummins, Peter
TypeBook chapter
Date Published2001
Date Created-

Energetically Most Likely Substrate and Active-Site Protonation Sites and Pathways in the Catalytic Mechanism of Dihydrofolate Reductase

Author(s)Cummins, Peter; Gready, Jill
TypeJournal article
Date Published2001
Date Created-

Methyltetrahydrofolate:corrinoid/iron-sulfur Protein Methyltransferase (MeTr): Protonation State of the Ligand and Active-Site Residues

Author(s)Alonso, Hernan; Cummins, Peter; Gready, Jill
TypeJournal article
Date Published2009
Date Created-

Multiple ligand-binding modes in bacterial R67 dihydrofolate reductase

Author(s)Alonso, Hernan; Gillies, Malcolm; Cummins, Peter, et al
TypeJournal article
Date Published2005
Date Created-

Simulations of enzyme reaction mechanisms in active sites: Accounting for an environment which is much more than a solvent perturbation

Author(s)Gready, Jill; Rostov, Ivan; Cummins, Peter
TypeBook chapter
Date Published2006
Date Created-

Solvent simulation

Author(s)Cummins, Peter; Bliznyuk, Andrei; Gready, Jill
TypeBook chapter
Date Published2004
Date Created-
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