Výsledky vyhledávání - "Thacker, Joseph"

PSDI Case Study 2: Exploring CSD-Theory as a tool for assisting materials discovery

Autor: Taylor, Christopher R., Thacker, Joseph C.R., Cooper, Andrew I., Coles, Simon J., Day, Graeme M.

Report from Case Study 2of the Physical Sciences Data Infrastructure (PSDI) pilot phase.This case study focused on the exploration and testing of the CCDC’s “CSD-Theory” software as a solution for storing, sharing, and analysing the results of

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4c2dc70d5e02f31b8cd04682ca67bdc0

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Akademický článek

Using the Relative Energy Gradient Method with Interacting Quantum Atoms to Determine the Reaction Mechanism and Catalytic Effects in the Peptide Hydrolysis in HIV‐1 Protease.

Autor: Thacker, Joseph C. R.^1,2, Vincent, Mark A.^1,2, Popelier, Paul L. A.^1,2 pla@manchester.ac.uk

Publikováno v: Chemistry - A European Journal. Aug2018, Vol. 24 Issue 43, p11200-11210. 11p.

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Akademický článek

The ANANKE relative energy gradient (REG) method to automate IQA analysis over configurational change.

Autor: Thacker, Joseph, Popelier, Paul pla@manchester.ac.uk

Publikováno v: Theoretical Chemistry Accounts: Theory, Computation, & Modeling. Jul2017, Vol. 136 Issue 7, p1-13. 13p.

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Towards the simulation of biomolecules: optimisation of peptide-capped glycine using FFLUX

Autor: Thacker, Joseph, Wilson, Alex, Hughes, Zak, Burn, Matthew, Maxwell, Peter I., Popelier, Paul

Publikováno v: Thacker, J, Wilson, A, Hughes, Z, Burn, M, Maxwell, P I & Popelier, P 2018, ' Towards the simulation of biomolecules: optimisation of peptide-capped glycine using FFLUX ', MOLECULAR SIMULATION . https://doi.org/10.1080/08927022.2018.1431837

The optimisation of a peptide-capped glycine using the novel force field FFLUX is presented. FFLUX is a force field based on the machine-learning method kriging and the topological energy partitioning method called Interacting Quantum Atoms. FFLUX ha

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od______3818::43bbafaaf706391eb0ebdc527a88edb4
https://www.research.manchester.ac.uk/portal/en/publications/towards-the-simulation-of-biomolecules-optimisation-of-peptidecapped-glycine-using-fflux(9000a3ec-1aa4-4c58-a12f-981cb1308b2b).html

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An Interacting Quantum Atom (IQA) study of model SN2 reactions (X ···CH3X, X=F, Cl, Br and I)

Autor: Alkorta, Ibon, Thacker, Joseph, Popelier, Paul

Publikováno v: Alkorta, I, Thacker, J & Popelier, P 2018, ' An Interacting Quantum Atom (IQA) study of model SN2 reactions (X ···CH3X, X=F, Cl, Br and I) ', Journal of Computational Chemistry . https://doi.org/10.1002/jcc.25098

The Quantum Chemical Topology (QCT) method has been used to analyze the energetic profiles in the X- + CH3X → XCH3 + X- SN2 reactions, with X=F, Cl, Br and I. The evolution of the electron density properties at the BCPs along the reaction coordinat

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od______3818::9bfae78a03badc43f0f1a96d83294804
https://www.research.manchester.ac.uk/portal/en/publications/an-interacting-quantum-atom-iqa-study-of-model-sn2-reactions-x-ch3x-xf-cl-br-and-i(88708225-0413-4aa3-af8f-f6e399646fdd).html

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