Martin J. Field YOU? Author Swipe

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EasyHybrid: An Interactive Graphical Environment for Quantum, Classical and Hybrid Simulations with pDynamo3 Open

José Fernando Ruguiero Bachega, G. Hagen, Kai Nikklas, Luís Fernando Saraiva Macedo Timmers, Martin J. Field · 2025

We present EasyHybrid, a free and open-source graphical interface for hybrid quantum chemical/molecular mechanical (QC/MM) simulations built on the pDynamo3 library. The software provides an intuitive environment for preparing, inspecting,…

Density Fitting for QC/MM Interactions Open

Martin J. Field · 2022

Density fitting is a standard technique in quantum chemistry as it helps to accelerate certain parts of a calculation, such as the computation of the electron repulsion energy, without significant loss of accuracy. This paper explores the …

Differential effects of group III metabotropic glutamate receptors on spontaneous inhibitory synaptic currents in spine-innervating double bouquet and parvalbumin-expressing dendrite-targeting GABAergic interneurons in human neocortex Open

Istvan Paul Lukacs, Ruggiero Francavilla, Martin J. Field, Emily Hunter, Michael Howarth , et al. · 2022

Diverse neocortical GABAergic neurons specialize in synaptic targeting and their effects are modulated by presynaptic metabotropic glutamate receptors (mGluRs) suppressing neurotransmitter release in rodents, but their effects in human neo…

Istvan Paul Lukacs, Ruggiero Francavilla, Martin J. Field, Emily Hunter, Michael Howarth , et al. · 2022

Diverse neocortical GABAergic neurons specialise in synaptic targeting and their effects are modulated by presynaptic metabotropic glutamate receptors (mGluRs) suppressing neurotransmitter release in rodents, but their effects in human neo…

Tonic GABAAReceptor-Mediated Currents of Human Cortical GABAergic Interneurons Vary Amongst Cell Types Open

Martin J. Field, Istvan Paul Lukacs, Emily Hunter, Richard Stacey, Puneet Plaha , et al. · 2021

Persistent anion conductances through GABA A receptors (GABA A Rs) are important modulators of neuronal excitability. However, it is currently unknown how the amplitudes of these currents vary among different cell types in the human neocor…

Physiological role for GABAA receptor desensitization in the induction of long-term potentiation at inhibitory synapses Open

Martin J. Field, Valentina Dorovykh, Philip Thomas, Trevor G. Smart · 2021

Theoretical Modeling of Low-Energy Electronic Absorption Bands in Reduced Cobaloximes Open

Anirban Bhattacharjee, Murielle Chavarot‐Kerlidou, Jillian L. Dempsey, Harry B. Gray, Etsuko Fujita , et al. · 2020

The reduced Co(I) states of cobaloximes are powerful nucleophiles that play an important role in the hydrogen-evolving catalytic activity of these species. In this work we have analyzed the low energy electronic absorption bands of two cob…

Theoretical characterization of the shikimate 5-dehydrogenase reaction from Mycobacterium tuberculosis by hybrid QC/MM simulations and quantum chemical descriptors Open

Igor Barden Grillo, José Fernando Ruggiero Bachega, Luís Fernando Saraiva Macedo Timmers, Rafael Andrade Caceres, Osmar Norberto de Souza , et al. · 2020

CCDC 939713: Experimental Crystal Structure Determination Open

Cyril Pieri, Anirban Bhattacharjee, Alexandre Barrozo, Bruno Faure, Michel Giorgi , et al. · 2020

A physiological role for GABAAreceptor desensitization – induction of long-term potentiation at inhibitory synapses Open

Martin J. Field, Philip Thomas, Trevor G. Smart · 2020

GABA A receptors (GABA A Rs) are pentameric ligand-gated ion channels distributed throughout the brain where they mediate synaptic and tonic inhibition. Following activation, these receptors undergo desensitization which involves entry int…

Photoswitching mechanism of a fluorescent protein revealed by time-resolved crystallography and transient absorption spectroscopy Open

Joyce Woodhouse, Gabriela Nass Kovács, Nicolas Coquelle, Lucas M. Uriarte, Virgile Adam , et al. · 2020

CCDC 1580549: Experimental Crystal Structure Determination Open

Nicolas Queyriaux, Dongyue Sun, Jennifer Fize, Jacques Pécaut, Martin J. Field , et al. · 2020

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …

Hydrogen evolution reaction mediated by an all-sulfur trinuclear nickel complex Open

Cyril Pieri, Anirban Bhattacharjee, Alexandre Barrozo, Bruno Faure, Michel Giorgi , et al. · 2020

A trinuclear nickel complex with S-based ligands is reported as a bio-inspired model of the [NiFe] hydrogenases' active site. DFT calculations indicate that thiolate and thioether functions are involved as proton relays in the H₂

Modeling the Hydrolysis of Iron–Sulfur Clusters Open

Murilo H. Teixeira, Felipe Curtolo, Sofia R. G. Camilo, Martin J. Field, Peng Zheng , et al. · 2019

Iron-sulfur (FeS) clusters are essential metal cofactors involved in a wide variety of biological functions. Their catalytic efficiency, biosynthesis, and regulation depend on FeS stability in aqueous solution. Here, molecular modeling is …

Electrocatalytic Hydrogen Evolution with a Cobalt Complex Bearing Pendant Proton Relays: Acid Strength and Applied Potential Govern Mechanism and Stability Open

Nicolas Queyriaux, Dongyue Sun, Jennifer Fize, Jacques Pécaut, Martin J. Field , et al. · 2019

[Co(bapbpy)Cl]⁺ (bapbpy: 6,6'-bis(2-aminopyridyl)-2,2'-bipyridine) is a polypyridyl cobalt(II) complex bearing both a redox-active bipyridine ligand and pendant proton relays. This compound catalyzes electro-assisted H

Modelling the Hydrolysis of Iron-Sulfur Clusters Open

Murilo H. Teixeira, Felipe Curtolo, Sofia R. G. Camilo, Martin J. Field, Peng Zheng , et al. · 2019

Iron-sulfur (FeS) clusters are essential metal cofactors involved in a wide variety of biological functions. Their catalytic efficiency, biosynthesis and regulation depend on FeS stability in aqueous solution. Here, molecular modelling is …

Modelling the Hydrolysis of Iron-Sulfur Clusters Open

Murilo H. Teixeira, Felipe Curtolo, Sofia R. G. Camilo, Martin J. Field, Peng Zheng , et al. · 2019

Negative Impact of Carbapenem Methylation on the Reactivity of β-Lactams for Cysteine Acylation as Revealed by Quantum Calculations and Kinetic Analyses Open

Nicholus Bhattacharjee, Sébastien Triboulet, Vincent Dubée, Matthieu Fonvielle, Zainab Edoo , et al. · 2019

The Enterococcus faecium l , d -transpeptidase (Ldt fm ) mediates resistance to most β-lactam antibiotics in this bacterium by replacing classical peptidoglycan polymerases. The catalytic Cys of Ldt fm is rapidly acylated by β-lactams belo…

Crystal structures of a GABAA-receptor chimera reveal new endogenous neurosteroid-binding sites Open

Duncan Laverty, Philip Thomas, Martin J. Field, Ole Juul Andersen, Matthew G. Gold , et al. · 2017

Chromophore twisting in the excited state of a photoswitchable fluorescent protein captured by time-resolved serial femtosecond crystallography Open

Nicolas Coquelle, Michel Sliwa, Joyce Woodhouse, Giorgio Schirò, Virgile Adam , et al. · 2017

Norovirus RNA‐dependent RNA polymerase: A computational study of metal‐binding preferences Open

Md Munan Shaik, Nicholus Bhattacharjee, Mikołaj Feliks, Kenneth Ng, Martin J. Field · 2017

Norovirus (NV) RNA‐dependent RNA polymerase (RdRP) is essential for replicating the genome of the virus, which makes this enzyme a key target for the development of antiviral agents against NV gastroenteritis. In this work, a complex of NV…

Electronic Structure Rearrangements in Hybrid Ribozyme/Protein Catalysis Open

Jiyoung Kang, Hiori Kino, Martin J. Field, Masaru Tateno · 2017

We analyzed the electronic structural changes that occur in the reaction cycle of a biological catalyst composed of RNA and protein, and elucidated the dynamical rearrangements of the electronic structure that was obtained from our previou…

Time-resolved serial femtosecond crystallography on photoswitchable fluorescent proteins Open

Martin H. Weik, Nicolas Coquelle, Michel Sliwa, Joyce Woodhouse, Giorgio Schirò , et al. · 2016

Artificial Hydrogenases Based on Cobaloximes and Heme Oxygenase Open

Marine Bacchi, Elias Veinberg, Martin J. Field, Jens Niklas, Toshitaka Matsui , et al. · 2016

The insertion of cobaloxime catalysts in the heme‐binding pocket of heme oxygenase (HO) yields artificial hydrogenases active for H 2 evolution in neutral aqueous solutions. These novel biohybrids have been purified and characterized by us…

CCDC 1440700: Experimental Crystal Structure Determination Open

Αθανάσιος Ζαρκαδούλας, Martin J. Field, Constantina Papatriantafyllopoulou, Jennifer Fize, Vincent Artero , et al. · 2016

CCDC 1440701: Experimental Crystal Structure Determination Open

Αθανάσιος Ζαρκαδούλας, Martin J. Field, Constantina Papatriantafyllopoulou, Jennifer Fize, Vincent Artero , et al. · 2016

Experimental and Theoretical Insight into Electrocatalytic Hydrogen Evolution with Nickel Bis(aryldithiolene) Complexes as Catalysts Open

Αθανάσιος Ζαρκαδούλας, Martin J. Field, Constantina Papatriantafyllopoulou, Jennifer Fize, Vincent Artero , et al. · 2015

A series of neutral and monoanionic nickel dithiolene complexes with p-methoxyphenyl-substituted 1,2-dithiolene ligands have been prepared and characterized with physicochemical methods. Two of the complexes, the monoanion of the symmetric…

Ferric–Thiolate Bond Dissociation Studied with Electronic Structure Calculations Open

Guilherme M. Arantes, Martin J. Field · 2015

The stability and reactivity of iron-sulfur clusters are fundamental properties for the biological function of these prosthetic groups. Here, we investigate the ferric-thiolate bond dissociation of model iron-sulfur tetrahedral complexes w…

Force-induced chemical reactions on the metal centre in a single metalloprotein molecule Open

Peng Zheng, Guilherme M. Arantes, Martin J. Field, Hongbin Li · 2015

Metalloproteins play indispensable roles in biology owing to the versatile chemical reactivity of metal centres. However, studying their reactivity in many metalloproteins is challenging, as protein three-dimensional structure encloses lab…

Dye-sensitized PS- b -P2VP-templated nickel oxide films for photoelectrochemical applications Open

Julien Massin, Maximilian Bräutigam, Nicolas Kaeffer, Nicolas Queyriaux, Martin J. Field , et al. · 2015

Moving from homogeneous water-splitting photocatalytic systems to photoelectrochemical devices requires the preparation and evaluation of novel p -type transparent conductive photoelectrode substrates. We report here on the sensitization o…