Mulholland AJ - Search Results

1

Mechanistic Insights into the Ligand-Induced Unfolding of an RNA G-Quadruplex.

Haldar S, Zhang Y, Xia Y, Islam B, Liu S, Gervasio FL, Mulholland AJ, Waller ZAE, Wei D, Haider S. Haldar S, et al. Among authors: mulholland aj. J Am Chem Soc. 2022 Jan 19;144(2):935-950. doi: 10.1021/jacs.1c11248. Epub 2022 Jan 6. J Am Chem Soc. 2022. PMID: 34989224

2

Quantum mechanical/molecular mechanical free energy simulations of the glutathione S-transferase (M1-1) reaction with phenanthrene 9,10-oxide.

Ridder L, Rietjens IM, Vervoort J, Mulholland AJ. Ridder L, et al. Among authors: mulholland aj. J Am Chem Soc. 2002 Aug 21;124(33):9926-36. doi: 10.1021/ja0256360. J Am Chem Soc. 2002. PMID: 12175255

3

Aromatic hydroxylation by cytochrome P450: model calculations of mechanism and substituent effects.

Bathelt CM, Ridder L, Mulholland AJ, Harvey JN. Bathelt CM, et al. Among authors: mulholland aj. J Am Chem Soc. 2003 Dec 10;125(49):15004-5. doi: 10.1021/ja035590q. J Am Chem Soc. 2003. PMID: 14653732

4

Does compound I vary significantly between isoforms of cytochrome P450?

Lonsdale R, Oláh J, Mulholland AJ, Harvey JN. Lonsdale R, et al. Among authors: mulholland aj. J Am Chem Soc. 2011 Oct 5;133(39):15464-74. doi: 10.1021/ja203157u. Epub 2011 Sep 12. J Am Chem Soc. 2011. PMID: 21863858 Free PMC article.

5

Quantum mechanics/molecular mechanics modeling of regioselectivity of drug metabolism in cytochrome P450 2C9.

Lonsdale R, Houghton KT, Żurek J, Bathelt CM, Foloppe N, de Groot MJ, Harvey JN, Mulholland AJ. Lonsdale R, et al. Among authors: mulholland aj. J Am Chem Soc. 2013 May 29;135(21):8001-15. doi: 10.1021/ja402016p. Epub 2013 May 16. J Am Chem Soc. 2013. PMID: 23641937 Free PMC article.

6

A Multiscale Simulation Approach to Modeling Drug-Protein Binding Kinetics.

Haldar S, Comitani F, Saladino G, Woods C, van der Kamp MW, Mulholland AJ, Gervasio FL. Haldar S, et al. Among authors: mulholland aj. J Chem Theory Comput. 2018 Nov 13;14(11):6093-6101. doi: 10.1021/acs.jctc.8b00687. Epub 2018 Oct 2. J Chem Theory Comput. 2018. PMID: 30208708

7

Loop Motion in Triosephosphate Isomerase Is Not a Simple Open and Shut Case.

Liao Q, Kulkarni Y, Sengupta U, Petrović D, Mulholland AJ, van der Kamp MW, Strodel B, Kamerlin SCL. Liao Q, et al. Among authors: mulholland aj. J Am Chem Soc. 2018 Nov 21;140(46):15889-15903. doi: 10.1021/jacs.8b09378. Epub 2018 Nov 8. J Am Chem Soc. 2018. PMID: 30362343 Free article.

8

A Photoresponsive Stiff-Stilbene Ligand Fuels the Reversible Unfolding of G-Quadruplex DNA.

O'Hagan MP, Haldar S, Duchi M, Oliver TAA, Mulholland AJ, Morales JC, Galan MC. O'Hagan MP, et al. Among authors: mulholland aj. Angew Chem Int Ed Engl. 2019 Mar 22;58(13):4334-4338. doi: 10.1002/anie.201900740. Epub 2019 Feb 20. Angew Chem Int Ed Engl. 2019. PMID: 30682233 Free PMC article.

9

Emergence of a Negative Activation Heat Capacity during Evolution of a Designed Enzyme.

Bunzel HA, Kries H, Marchetti L, Zeymer C, Mittl PRE, Mulholland AJ, Hilvert D. Bunzel HA, et al. Among authors: mulholland aj. J Am Chem Soc. 2019 Jul 31;141(30):11745-11748. doi: 10.1021/jacs.9b02731. Epub 2019 Jul 19. J Am Chem Soc. 2019. PMID: 31282667

10

A General Mechanism for Signal Propagation in the Nicotinic Acetylcholine Receptor Family.

Oliveira ASF, Edsall CJ, Woods CJ, Bates P, Nunez GV, Wonnacott S, Bermudez I, Ciccotti G, Gallagher T, Sessions RB, Mulholland AJ. Oliveira ASF, et al. Among authors: mulholland aj. J Am Chem Soc. 2019 Dec 26;141(51):19953-19958. doi: 10.1021/jacs.9b09055. Epub 2019 Dec 16. J Am Chem Soc. 2019. PMID: 31805762

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