Zobrazeno 1 - 8
of 8
pro vyhledávání: '"Peter T. Lake"'
Publikováno v:
The Journal of Physical Chemistry B. 122:12331-12341
Self-assembled diphenylalanine (FF) nanostructures have recently been demonstrated to be interesting materials for antibacterial and anticancer applications. These applications, among others, seek to take advantage of the high-order and resulting app
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ec63e115080332b27f1292bb34a6e52f
https://doi.org/10.1021/acs.jpcb.8b10335
https://doi.org/10.1021/acs.jpcb.8b10335
Publikováno v:
Journal of chemical theory and computation. 17(2)
Efficient, accurate, and adaptable implicit solvent models remain a significant challenge in the field of molecular simulation. A recent implicit solvent model, IS-SPA, based on approximating the mean solvent force using the superposition approximati
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::94c91f6222fa36e8d80fedeebb67b41f
https://pubmed.ncbi.nlm.nih.gov/33428425
https://pubmed.ncbi.nlm.nih.gov/33428425
Autor:
Elena R. Alonso, José L. Alonso, Margarita I. Bernal-Uruchurtu, Elliot R. Bernstein, Atanu Bhattacharya, Mardi M. Billman, Shreya Chandorkar, José A. Fernández, Ramón Hernández-Lamoneda, Justin P. Joyce, Carolyn A. Koh, Peter T. Lake, Iker León, Alberto Lesarri, Ahmad A.A. Majid, Martin McCullagh, Anthony K. Rappé, Steve Scheiner
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::685392e83546df419480c1721b79a178
https://doi.org/10.1016/b978-0-12-817586-6.09992-8
https://doi.org/10.1016/b978-0-12-817586-6.09992-8
Autor:
Peter T. Lake, Martin McCullagh
The structure of a simple liquid dictates all of its thermodynamic properties and thus the details of this structure are of interest to understand and predict. Nonbonded interactions such as excluded volume, dispersion, and hydrogen bonding play cruc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ce702609640d69bbdaaeaad949236379
https://doi.org/10.1016/b978-0-12-817586-6.00003-7
https://doi.org/10.1016/b978-0-12-817586-6.00003-7
Publikováno v:
Journal of chemical theory and computation. 16(5)
The long-ranged coupling between residues that gives rise to allostery in a protein is built up from short-ranged physical interactions. Computational tools used to predict this coupling and its functional relevance have relied on the application of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::914fb6c9e81547f882f682ac57456988
https://pubmed.ncbi.nlm.nih.gov/32251581
https://pubmed.ncbi.nlm.nih.gov/32251581
Publikováno v:
The Journal of Physical Chemistry B. 122:4891-4900
Perylene diimides (PDIs) are a family of molecules that have potential applications to organic photovoltaics. These systems typically aggregate cofacially due to π-stacking interactions between the aromatic perylene cores. In this study, the structu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e200670969f6b07719244a5c8a3d5a68
https://doi.org/10.1021/acs.jpcb.8b02355
https://doi.org/10.1021/acs.jpcb.8b02355
Autor:
Peter T. Lake, Martin McCullagh
Publikováno v:
Journal of chemical theory and computation. 13(12)
Nonpolar solute-solvent interactions are the driving force for aggregation in important chemical and biological phenomena including protein folding, peptide self-assembly, and oil-water emulsion formation. Currently, the most accurate and computation
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::78c8c542e20f7a26b63175950ce59e8d
https://pubmed.ncbi.nlm.nih.gov/29120632
https://pubmed.ncbi.nlm.nih.gov/29120632
Publikováno v:
Journal of chemical theory and computation. 12(9)
An analytic method to assign optimal coarse-grained charges based on electrostatic potential matching is presented. This solution is the infinite size and density limit of grid-integration charge-fitting and is computationally more efficient by sever
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::79056ada5d9bad245e48809b3dec1015
https://pubmed.ncbi.nlm.nih.gov/27541500
https://pubmed.ncbi.nlm.nih.gov/27541500