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3 article(s) from Clark, Timothy

Models of necessity

Timothy Clark and
Martin G. Hicks

Beilstein J. Org. Chem. 2020, 16, 1649–1661, doi:10.3762/bjoc.16.137

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Graphical Abstract

Figure 1: Representation of clozapine to emphasize the quantum mechanical characteristics of the molecule. Th...

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Figure 2: Jacobus van’t Hoff’s molecular models. The photography was reproduced from: https://rijksmuseumboer...

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Figure 3: IUPAC name, canonical SMILES, InChI and InChI key, Lewis structure (2D line diagram) and 3D ball-an...

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Figure 4: Conceptual distinction between polarization and charge transfer. The distinction depends entirely o...

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Commentary

Published 13 Jul 2020

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G-Protein coupled receptors: answers from simulations

Timothy Clark

Beilstein J. Org. Chem. 2017, 13, 1071–1078, doi:10.3762/bjoc.13.106

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Figure 1: The cumulative number of different GPCRs for which X-ray structures were available in a given year....

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Figure 2: A schematic diagram of the general structure of GPCRs. Most GPCRs also contain an eighth helix, H8,...

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Figure 3: (a) The inactive state of a GPCR: No ligand is bound. The α-subunit of the G-protein is shown in gr...

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Figure 4: (a) After activation of the GPCR and dissociation of the β/γ subunits, IL3 and the C-terminus of th...

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Review

Published 02 Jun 2017

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Synthesis and evaluation of new guanidine-thiourea organocatalyst for the nitro-Michael reaction: Theoretical studies on mechanism and enantioselectivity

Tatyana E. Shubina,
Matthias Freund,
Sebastian Schenker,
Timothy Clark and
Svetlana B. Tsogoeva

Beilstein J. Org. Chem. 2012, 8, 1485–1498, doi:10.3762/bjoc.8.168

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Scheme 1: Synthesis of guanidine-thiourea organocatalyst 7.

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Scheme 2: Henry reaction of 3-phenylpropionaldehyde (8) with nitromethane (9).

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Scheme 3: Michael addition of (12) and (14) to trans-β-nitrostyrene (11).

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Figure 1: Optimized geometries of four conformers of catalyst 7. Energies are in kcal·mol⁻¹, B3PW91/6–31G(d) ...

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Scheme 4: Energy profile for the first step of the reaction between catalyst 7 and malonate 14. Energies are ...

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Figure 2: Complexes (CatN1–CatN5) between catalyst 7 and nitrostyrene 11. Energies are in kcal·mol⁻¹, B3PW91/...

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Scheme 5: Two possible routes for ternary complex formation. Energies are in kcal·mol⁻¹, B3PW91/6–31G(d) (fir...

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Figure 3: Geometries of transition states for R and S products. Relative energies (with respect to Init10) ar...

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Figure 4: Geometries of transition states for R and S products. Relative energies (with respect to Init10) ar...

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Figure 5: B3PW91/6–31G(d) (first entry), DFT-PCM (second entry), MP2/6–31G(d)//B3PW91/6–31G(d) (third entry) ...

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Figure 6: Geometries of transition states for R and S products with 7-TABD catalyst. Relative energies (to In...

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Supp Info

Full Research Paper

Published 07 Sep 2012

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