Zobrazeno 1 - 4
of 4
pro vyhledávání: '"Georgios Gerogiokas"'
Autor:
Richard J. Law, Julien Michel, Georgios Gerogiokas, Richard H. Henchman, Gaetano Calabró, Michelle Southey
Publikováno v:
Gerogiokas, G, Calabro, G, Henchman, R H, Southey, M W Y, Law, R J & Michel, J 2014, ' Prediction of small molecule hydration thermodynamics with grid cell theory ', Journal of Chemical Theory and Computation, vol. 10, no. 1, pp. 35-48 . https://doi.org/10.1021/ct400783h
An efficient methodology has been developed to quantify water energetics by analysis of explicit solvent molecular simulations of organic and biomolecular systems. The approach, grid cell theory (GCT), relies on a discretization of the cell theory me
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8a16136acf2b988198d9786e3e492784
https://doi.org/10.1021/ct400783h
https://doi.org/10.1021/ct400783h
Autor:
Julien Michel, Michael P. Mazanetz, Michelle Southey, Georgios Gerogiokas, Richard H. Henchman, Alexander Heifetz, Michael J. Bodkin, Richard J. Law
Publikováno v:
Gerogiokas, G, Southey, M W Y, Mazanetz, M P, Heifetz, A, Bodkin, M, Law, R J, Henchman, R H & Michel, J 2016, ' Assessment of Hydration Thermodynamics at Protein Interfaces with Grid Cell Theory ', Journal of Physical Chemistry B (Soft Condensed Matter and Biophysical Chemistry) . https://doi.org/10.1021/acs.jpcb.6b07993
Gerogiokas, G, Southey, M W Y, Mazanetz, M P, Heifetz, A, Bodkin, M, Law, R J, Henchman, R H & Michel, J 2016, ' Assessment of Hydration Thermodynamics at Protein Interfaces with Grid Cell Theory ', Journal of Physical Chemistry B, vol. 120, no. 40, pp. 10442-10452 . https://doi.org/10.1021/acs.jpcb.6b07993
Gerogiokas, G, Southey, M W Y, Mazanetz, M P, Heifetz, A, Bodkin, M, Law, R J, Henchman, R H & Michel, J 2016, ' Assessment of Hydration Thermodynamics at Protein Interfaces with Grid Cell Theory ', Journal of Physical Chemistry B, vol. 120, no. 40, pp. 10442-10452 . https://doi.org/10.1021/acs.jpcb.6b07993
Molecular dynamics simulations have been analyzed with the Grid Cell Theory (GCT) method to spatially resolve the binding enthalpies and entropies of water molecules at the interface of 17 structurally diverse proteins. Correlations between computed
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6779a77fb243fde9b24657f322433a52
https://www.pure.ed.ac.uk/ws/files/28060020/Gerogiokas_GCTproteins_JPCB_2016_OA.pdf
https://www.pure.ed.ac.uk/ws/files/28060020/Gerogiokas_GCTproteins_JPCB_2016_OA.pdf
Autor:
Michael P. Mazanetz, Julien Michel, Richard H. Henchman, Georgios Gerogiokas, Michelle Southey, Richard J. Law
Publikováno v:
Michel, J, Henchman, R H, Gerogiokas, G, Southey, M W Y, Mazanetz, M P & Law, R J 2014, ' Evaluation of Host/Guest Binding Thermodynamics of Model Cavities with Grid Cell Theory ', Journal of Chemical Theory and Computation . https://doi.org/10.1021/ct500368p
Michel, J, Henchman, R H, Gerogiokas, G, Southey, M W Y, Mazanetz, M P & Law, R 2014, ' Evaluation of Host/Guest Binding Thermodynamics of Model Cavities with Grid Cell Theory ', Journal of Chemical Theory and Computation, vol. 10, no. 9, pp. 4055–4068 . https://doi.org/10.1021/ct500368p
Michel, J, Henchman, R H, Gerogiokas, G, Southey, M W Y, Mazanetz, M P & Law, R 2014, ' Evaluation of Host/Guest Binding Thermodynamics of Model Cavities with Grid Cell Theory ', Journal of Chemical Theory and Computation, vol. 10, no. 9, pp. 4055–4068 . https://doi.org/10.1021/ct500368p
A previously developed cell theory model of liquid water was used to evaluate the excess thermodynamic properties of confined clusters of water molecules. The results are in good agreement with reference thermodynamic integration calculations, sugges
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0e7befef6cc96919f8115905a518452f
https://pure.manchester.ac.uk/ws/files/23837228/POST-PEER-REVIEW-NON-PUBLISHERS.PDF
https://pure.manchester.ac.uk/ws/files/23837228/POST-PEER-REVIEW-NON-PUBLISHERS.PDF
Autor:
Michelle Southey, Julien Michel, Michael J. Bodkin, Michael P. Mazanetz, Richard J. Law, Georgios Gerogiokas, A. Hefeitz
Publikováno v:
Physical Chemistry Chemical Physics. 17:16213-16213
Correction for ‘Evaluation of water displacement energetics in protein binding sites with grid cell theory’ by G. Gerogiokas et al., Phys. Chem. Chem. Phys., 2015, 17, 8416–8426.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::513f659390eb3efea41a68e06276c2aa
https://doi.org/10.1039/c5cp90084k
https://doi.org/10.1039/c5cp90084k