Zobrazeno 1 - 7
of 7
pro vyhledávání: '"Michael R. DeLyser"'
Autor:
Michael R. DeLyser, W. G. Noid
Publikováno v:
The Journal of Chemical Physics. 156:034106
Coarse-grained (CG) models provide superior computational efficiency for simulating soft materials. Unfortunately, CG models with conventional pair-additive potentials demonstrate limited transferability between bulk and interfacial environments. Rec
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::56a42ed6ce0194774c5934fc8b44c8b1
https://doi.org/10.1063/5.0075291
https://doi.org/10.1063/5.0075291
Autor:
Michael R. DeLyser, William G. Noid
Publikováno v:
The Journal of chemical physics. 151(22)
Low resolution coarse-grained (CG) models are widely adopted for investigating phenomena that cannot be effectively simulated with all-atom (AA) models. Since the development of the many-body dissipative particle dynamics method, CG models have incre
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c9847cc3a95398b5bdf282419ee98035
https://pubmed.ncbi.nlm.nih.gov/31837690
https://pubmed.ncbi.nlm.nih.gov/31837690
Publikováno v:
Proceedings of the National Academy of Sciences. 114:2479-2484
We report experimental and computational studies investigating the effects of three osmolytes, trimethylamine N-oxide (TMAO), betaine, and glycine, on the hydrophobic collapse of an elastin-like polypeptide (ELP). All three osmolytes stabilize collap
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::667b55206e7c04a5027333fa20f0a200
https://doi.org/10.1073/pnas.1614609114
https://doi.org/10.1073/pnas.1614609114
Autor:
Michael R. DeLyser, William G. Noid
Publikováno v:
The Journal of Chemical Physics. 153:224103
Bottom-up coarse-grained (CG) models accurately describe the structure of homogeneous systems but sometimes provide limited transferability and a poor description of thermodynamic properties. Consequently, inhomogeneous systems present a severe chall
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b1ca09a71f348f3e289ea2383f2ec0d1
https://doi.org/10.1063/5.0030103
https://doi.org/10.1063/5.0030103
Autor:
Kathryn M. Lebold, Michael R. DeLyser, Nicholas J.H. Dunn, William G. Noid, Joseph F. Rudzinski
Publikováno v:
The journal of physical chemistry. B. 122(13)
We present the BOCS toolkit as a suite of open source software tools for parametrizing bottom-up coarse-grained (CG) models to accurately reproduce structural and thermodynamic properties of high-resolution models. The BOCS toolkit complements availa
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b29f279ec8e18f57d4c67e1aeb0be7fb
https://pubmed.ncbi.nlm.nih.gov/29227668
https://pubmed.ncbi.nlm.nih.gov/29227668
Autor:
Michael R. DeLyser, William G. Noid
Publikováno v:
The Journal of chemical physics. 147(13)
Bottom-up coarse-grained models describe the intermolecular structure of all-atom (AA) models with desirable accuracy and efficiency. Unfortunately, structure-based models for liquids tend to dramatically overestimate the thermodynamic pressure and,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::349f76bdac85ed0381951811ffde1342
https://pubmed.ncbi.nlm.nih.gov/28987122
https://pubmed.ncbi.nlm.nih.gov/28987122
Publikováno v:
Proceedings of the National Academy of Sciences of the United States of America. 114(10)
Although trimethylamine N-oxide (TMAO) is perhaps the quintessential protein-stabilizing osmolyte, its mechanism of action has long remained elusive. Our study indicates that, in contrast to betaine and glycine, TMAO forms direct attractive interacti
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::2486313dd99e4d1a1932d57a6b5890b6
https://pubmed.ncbi.nlm.nih.gov/28228526
https://pubmed.ncbi.nlm.nih.gov/28228526