Importance of substrate and cofactor polarization in the active site of dihydrofolate reductase (Q44356449)

2 December 2017

Importance of substrate and cofactor polarization in the active site of dihydrofolate reductase (English)

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2 December 2017

2

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2 December 2017

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Mireia Garcia-Viloca

1

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PubMed ID

12628257

2 December 2017

Jiali Gao

series ordinal

3

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PubMed ID

12628257

2 December 2017

language of work or name

English

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publication date

1 March 2003

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Journal of Molecular Biology

2 December 2017

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2 December 2017

327

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2 December 2017

2

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2 December 2017

549-560

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Construction and evaluation of the kinetic scheme associated with dihydrofolate reductase from Escherichia coli

2 December 2017

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Mechanism of the reaction catalyzed by dihydrofolate reductase from Escherichia coli: pH and deuterium isotope effects with NADPH as the variable substrate

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1 reference

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Structure and energetics of ligand binding to proteins: Escherichia coli dihydrofolate reductase-trimethoprim, a drug-receptor system.

7 January 2021

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Dihydrofolate reductase: multiple conformations and alternative modes of substrate binding

7 January 2021

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The hypothetical active site lattice. An approach to modelling active sites from data on inhibitor molecules

7 January 2021

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Towards understanding the mechanisms of molecular recognition by computer simulations of ligand-protein interactions

7 January 2021

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Novel mechanism-based substrates of dihydrofolate reductase and the thermodynamics of ligand binding: a comparison of theory and experiment for 8-methylpterin and 6,8-dimethylpterin

7 January 2021

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Voronoi modeling: the binding of triazines and pyrimidines to L. casei dihydrofolate reductase

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Computer-aided drug design: a free energy perturbation study on the binding of methyl-substituted pterins and N5-deazapterins to dihydrofolate reductase

7 January 2021

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An approximate but efficient method to calculate free energy trends by computer simulation: application to dihydrofolate reductase-inhibitor complexes.

7 January 2021

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Molecular dynamics simulations of the docking of substituted N5-deazapterins to dihydrofolate reductase

7 January 2021

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Computation of affinity and selectivity: binding of 2,4-diaminopteridine and 2,4-diaminoquinazoline inhibitors to dihydrofolate reductases

7 January 2021

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Identification and energetic ranking of possible docking sites for pterin on dihydrofolate reductase.

7 January 2021

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Computational predictions of binding affinities to dihydrofolate reductase: synthesis and biological evaluation of methotrexate analogues

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A search for sources of drug resistance by the 4D-QSAR analysis of a set of antimalarial dihydrofolate reductase inhibitors

7 January 2021

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One site fits both: a model for the ternary complex of folate + NADPH in R67 dihydrofolate reductase, a D2 symmetric enzyme

7 January 2021

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Computational studies on pterins and speculations on the mechanism of action of dihydrofolate reductase

7 January 2021

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QM/MM and SCRF studies of the ionization state of 8-methylpterin substrate bound to dihydrofolate reductase: existence of a low-barrier hydrogen bond.

7 January 2021

1 reference

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Energetically most likely substrate and active-site protonation sites and pathways in the catalytic mechanism of dihydrofolate reductase

7 January 2021

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Enzyme polarization of substrates of dihydrofolate reductase by different theoretical methods

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Network of coupled promoting motions in enzyme catalysis

7 January 2021

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Electron redistribution on binding of a substrate to an enzyme: folate and dihydrofolate reductase

7 January 2021

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Theoretical studies on the dihydrofolate reductase mechanism: electronic polarization of bound substrates

7 January 2021

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Changes in the electron density of the cofactor NADPH on binding to E. coli dihydrofolate reductase

7 January 2021

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The incorporation of quantum effects in enzyme kinetics modeling

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Canonical Variational Theory for Enzyme Kinetics with the Protein Mean Force and Multidimensional Quantum Mechanical Tunneling Dynamics. Theory and Application to Liver Alcohol Dehydrogenase

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Evidence for a functional role of the dynamics of glycine-121 of Escherichia coli dihydrofolate reductase obtained from kinetic analysis of a site-directed mutant

7 January 2021

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A priori evaluation of aqueous polarization effects through Monte Carlo QM-MM simulations.

7 January 2021

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Polarization of the nucleic acid bases in aqueous solution

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Electrostatic component of solvation: Comparison of SCRF continuum models

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Theoretical studies of enzymic reactions: dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme

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Quantum mechanical methods for enzyme kinetics

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Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model

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All-atom empirical potential for molecular modeling and dynamics studies of proteins

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Comparison of simple potential functions for simulating liquid water

7 January 2021

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Loop and subdomain movements in the mechanism of Escherichia coli dihydrofolate reductase: crystallographic evidence

7 January 2021

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CHARMM: A program for macromolecular energy, minimization, and dynamics calculations

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A unified formulation of the constant temperature molecular dynamics methods

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Canonical dynamics: Equilibrium phase-space distributions

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Curious structure in "canonical" alanine-based peptides

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Perturbation Approach to Combined QM/MM Simulation of Solute−Solvent Interactions in Solution

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Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I

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Determination by Raman spectroscopy of the pKa of N5 of dihydrofolate bound to dihydrofolate reductase: mechanistic implications

7 January 2021

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10.1016/S0022-2836(03)00123-2

7 January 2021

Identifiers

DOI

1 reference

2 December 2017

1 reference

PubMed ID

12628257