Iron-Catalyzed Reductive Coupling of Alkyl Iodides with Alkynes To Yield cis-Olefins: Mechanistic Insights from Computation

Por Darù, Andrea, Hu, Xile, Harvey, Jeremy N.
Publicado no ACS Omega (2020)

The Fe-CO Bond Energy in Myoglobin: A QM/MM Study of the Effect of Tertiary Structure

Por Strickland, Nikki, Mulholland, Adrian J., Harvey, Jeremy N.
Publicado em 2006

Understanding the determinants of selectivity in drug metabolism through modeling of dextromethorphan oxidation by cytochrome P450

Por Oláh, Julianna, Mulholland, Adrian J., Harvey, Jeremy N.
Publicado em 2011

A practical guide to modelling enzyme-catalysed reactions

Por Lonsdale, Richard, Harvey, Jeremy N., Mulholland, Adrian J.
Publicado em 2012

Accuracy in determining interproton distances using Nuclear Overhauser Effect data from a flexible molecule

Por Jones, Catharine R, Butts, Craig P, Harvey, Jeremy N
Publicado em 2011

Density functional localized orbital corrections for transition metals

Por Rinaldo, David, Tian, Li, Harvey, Jeremy N., Friesner, Richard A.
Publicado em 2008

Superelectrophilic Intermediates in Nitrogen-Directed Aromatic Borylation

Por De Vries, Timothy S., Prokofjevs, Aleksandrs, Harvey, Jeremy N., Vedejs, Edwin
Publicado em 2009

Does Compound I Vary Significantly between Isoforms of Cytochrome P450?

Por Lonsdale, Richard, Oláh, Julianna, Mulholland, Adrian J., Harvey, Jeremy N.
Publicado em 2011

Reaction and relaxation at surface hotspots: using molecular dynamics and the energy-grained master equation to describe diamond etching

Por Glowacki, David R., Rodgers, W. J., Shannon, Robin, Robertson, Struan H., Harvey, Jeremy N.
Publicado no Philos Trans A Math Phys Eng Sci (2017)

Dioxygen insertion into the gold(i)–hydride bond: spin orbit coupling effects in the spotlight for oxidative addition

Por Gaggioli, Carlo Alberto, Belpassi, Leonardo, Tarantelli, Francesco, Zuccaccia, Daniele, Harvey, Jeremy N., Belanzoni, Paola
Publicado no Chem Sci (2016)

The reaction of methyl peroxy and hydroxyl radicals as a major source of atmospheric methanol

Por Müller, Jean-François, Liu, Zhen, Nguyen, Vinh Son, Stavrakou, Trissevgeni, Harvey, Jeremy N., Peeters, Jozef
Publicado no Nat Commun (2016)

Conformational Effects in Enzyme Catalysis: Reaction via a High Energy Conformation in Fatty Acid Amide Hydrolase

Por Lodola, Alessio, Mor, Marco, Zurek, Jolanta, Tarzia, Giorgio, Piomelli, Daniele, Harvey, Jeremy N., Mulholland, Adrian J.
Publicado em 2007

Analysis of polarization in QM/MM modelling of biologically relevant hydrogen bonds

Por Senthilkumar, Kittusamy, Mujika, Jon I., Ranaghan, Kara E., Manby, Frederick R., Mulholland, Adrian J., Harvey, Jeremy N.
Publicado em 2008

Role of Active Site Residues in Promoting Cobalt-Carbon Bond Homolysis in Adenosylcobalamin-Dependent Mutases Revealed Through Experiment and Computation

Por Román-Meléndez, Gabriel D., von Glehn, Patrick, Harvey, Jeremy N., Mulholland, Adrian J., Marsh, E. Neil G.
Publicado em 2013

Development of Enantiospecific Coupling of Secondary and Tertiary Boronic Esters with Aromatic Compounds

Por Odachowski, Marcin, Bonet, Amadeu, Essafi, Stephanie, Conti-Ramsden, Philip, Harvey, Jeremy N., Leonori, Daniele, Aggarwal, Varinder K.
Publicado no J Am Chem Soc (2016)

Quantum Mechanics/Molecular Mechanics Modeling of Regioselectivity of Drug Metabolism in Cytochrome P450 2C9

Por Lonsdale, Richard, Houghton, Kerensa T., Żurek, Jolanta, Bathelt, Christine M., Foloppe, Nicolas, de Groot, Marcel J., Harvey, Jeremy N., Mulholland, Adrian J.
Publicado em 2013

Halogenated building blocks for 2D crystal engineering on solid surfaces: lessons from hydrogen bonding

Por Mukherjee, Arijit, Sanz-Matias, Ana, Velpula, Gangamallaiah, Waghray, Deepali, Ivasenko, Oleksandr, Bilbao, Nerea, Harvey, Jeremy N., Mali, Kunal S., De Feyter, Steven
Publicado no Chem Sci (2019)

High Precision Assembly Line Synthesis for Molecules with Tailored Shapes

Por Burns, Matthew, Essafi, Stephanie, Bame, Jessica R., Bull, Stephanie P., Webster, Matthew P., Balieu, Sebastien, Dale, James W., Butts, Craig P., Harvey, Jeremy N., Aggarwal, Varinder K.
Publicado em 2014

Expansion of the Ligand Knowledge Base for Chelating P,P-Donor Ligands (LKB-PP)†

Por Jover, Jesús, Fey, Natalie, Harvey, Jeremy N., Lloyd-Jones, Guy C., Orpen, A. Guy, Owen-Smith, Gareth J. J., Murray, Paul, Hose, David R. J., Osborne, Robert, Purdie, Mark
Publicado em 2012

Unraveling the role of protein dynamics in dihydrofolate reductase catalysis

Por Luk, Louis Y. P., Javier Ruiz-Pernía, J., Dawson, William M., Roca, Maite, Loveridge, E. Joel, Glowacki, David R., Harvey, Jeremy N., Mulholland, Adrian J., Tuñón, Iñaki, Moliner, Vicent, Allemann, Rudolf K.
Publicado em 2013