Michael C Payne
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Explore the profile of Michael C Payne including associated specialties, affiliations and a list of published articles.
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Articles
16
Citations
161
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Recent Articles
1.
Davolio A, Jankowski W, Varnai C, Irwin B, Payne M, Chau P
ACS Omega
. 2023 Dec;
8(47):44537-44544.
PMID: 38046342
What makes an agonist and a competitive antagonist? In this work, we aim to answer this question by performing parallel tempering Monte Carlo simulations on the serotonin type 3A (5-HT)...
2.
Irwin B, Wanjura C, Molnar D, Rutter M, Payne M, Chau P
Proteins
. 2021 Sep;
90(2):476-484.
PMID: 34546588
We have performed fully atomistic molecular dynamics simulations of the intracellular domain of a model of the GABA receptor with and without the GABA receptor associated protein (GABARAP) bound. We...
3.
Yang L, Horton J, Payne M, Penfold T, Cole D
J Chem Theory Comput
. 2021 Jul;
17(8):5021-5033.
PMID: 34264669
Combined molecular dynamics (MD) and quantum mechanics (QM) simulation procedures have gained popularity in modeling the spectral properties of functional organic molecules. However, the potential energy surfaces used to propagate...
4.
Linscott E, Cole D, Hine N, Payne M, Weber C
J Chem Theory Comput
. 2020 May;
16(8):4899-4911.
PMID: 32433876
We introduce the unification of dynamical mean field theory (DMFT) and linear-scaling density functional theory (DFT), as recently implemented in ONETEP, a linear-scaling DFT package, and TOSCAM, a DMFT toolbox....
5.
Allen A, Robertson M, Payne M, Cole D
ACS Omega
. 2019 Sep;
4(11):14537-14550.
PMID: 31528808
Molecular mechanics force field parameters for macromolecules, such as proteins, are traditionally fit to reproduce experimental properties of small molecules, and thus, they neglect system-specific polarization. In this paper, we...
6.
Irwin B, Vukovic S, Payne M, Huggins D
J Phys Chem B
. 2019 Apr;
123(19):4220-4229.
PMID: 31025866
Hydration sites are locations of interest to water and they can be used to classify the behavior of water around chemical motifs commonly found on the surface of proteins. Inhomogeneous...
7.
Allen A, Payne M, Cole D
J Chem Theory Comput
. 2017 Nov;
14(1):274-281.
PMID: 29161029
A modification to the Seminario method [ Int. J. Quantum Chem. 1996 , 60 , 1271 - 1277 ] is proposed, which derives accurate harmonic bond and angle molecular mechanics...
8.
Fokas A, Cole D, Hine N, Wells S, Payne M, Chin A
J Phys Chem Lett
. 2017 May;
8(10):2350-2356.
PMID: 28485971
Observation of excitonic quantum beats in photosynthetic antennae has prompted wide debate regarding the function of excitonic coherence in pigment-protein complexes. Much of this work focuses on the interactions of...
9.
Cole J, Cheng X, Payne M
Inorg Chem
. 2016 Oct;
55(21):10870-10880.
PMID: 27753490
The use of principal component analysis (PCA) to statistically infer features of local structure from experimental pair distribution function (PDF) data is assessed on a case study of rare-earth phosphate...
10.
Bell R, Payne M, Mostofi A
J Chem Phys
. 2014 Nov;
141(16):164703.
PMID: 25362328
We calculate the long-range perturbation to the electronic charge density of carbon nanotubes (CNTs) as a result of the physisorption of a water molecule. We find that the dominant effect...