Zobrazeno 1 - 10
of 50
pro vyhledávání: '"In-Chul Yeh"'
Autor:
Michael S Lee, Rajkumar Bondugula, Valmik Desai, Nela Zavaljevski, In-Chul Yeh, Anders Wallqvist, Jaques Reifman
Publikováno v:
PLoS ONE, Vol 4, Iss 7, p e6254 (2009)
BACKGROUND:Protein structures are critical for understanding the mechanisms of biological systems and, subsequently, for drug and vaccine design. Unfortunately, protein sequence data exceed structural data by a factor of more than 200 to 1. This gap
Externí odkaz:
https://doaj.org/article/14ce1c20b9514daea174d01cf84ee929
Autor:
Jan W. Andzelm, In-Chul Yeh
Publikováno v:
The Journal of Physical Chemistry C. 125:12297-12304
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::06ba6b92c3c3e6b124547dc8dd9d5b7e
https://doi.org/10.1021/acs.jpcc.1c01551
https://doi.org/10.1021/acs.jpcc.1c01551
Autor:
Luigi Balzano, Jan W. Andzelm, In-Chul Yeh, Randy A. Mrozek, Joseph L. Lenhart, Harm Van Der Werff
Publikováno v:
Macromolecules. 53:18-28
We investigated the effects of finite lengths of polymer chains on the structural and mechanical properties of polyethylene (PE) fibers with atomistic molecular dynamics simulations. PE fiber models containing long but finite chains with different di
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::329669dd7ba378ae37a928860ce78b7e
https://doi.org/10.1021/acs.macromol.9b01944
https://doi.org/10.1021/acs.macromol.9b01944
Publikováno v:
The Journal of Physical Chemistry B. 123:7024-7035
The adsorption of small oligomers on a model metal oxide surface was studied with atomistically detailed molecular dynamics simulations. The oligomers consisted of two different repeat units: a maleimide, which contains a catechol functional group as
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::dda07312858b05396ece894d59657ff5
https://doi.org/10.1021/acs.jpcb.9b04473
https://doi.org/10.1021/acs.jpcb.9b04473
Autor:
Joseph L. Lenhart, Jan Andzelm, Martin Kröger, Kevin A. Masser, Yelena R. Sliozberg, In-Chul Yeh
Publikováno v:
Macromolecules, 51 (23)
Morphological and mechanical properties of semicrystalline polymers are strongly influenced by flow-induced crystallization during processing. We perform extensive molecular dynamics simulations with more than 1 million atoms to describe orientation,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::69daa4667b155d3ff5f3aa430a3a1bdd
https://doi.org/10.1021/acs.macromol.8b01538
https://doi.org/10.1021/acs.macromol.8b01538
Publikováno v:
Macromolecules. 50:6690-6701
The vibrational spectra of semicrystalline polyethylene and its distinct domains were investigated using molecular dynamics (MD) simulations. A method for the vibrational analysis of the domains within the lamellar stack model of semicrystalline poly
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::022960ad5e4f781308377dd187e1e7a5
https://doi.org/10.1021/acs.macromol.7b00995
https://doi.org/10.1021/acs.macromol.7b00995
Publikováno v:
Macromolecules. 50:1700-1712
We performed molecular dynamics simulations to investigate the effects of layer thicknesses of both crystalline and noncrystalline domains and chain tilt within the crystalline lamellae on tensile deformation mechanisms of the lamellar stack model of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7f55a230b0871c7a5637dfc957d0bc61
https://doi.org/10.1021/acs.macromol.6b01748
https://doi.org/10.1021/acs.macromol.6b01748
Autor:
Jan W. Andzelm, In-Chul Yeh
Publikováno v:
The Journal of chemical physics. 149(1)
The surface free energy of the crystalline polyethylene (PE) is an important property related with wettability, adhesion, and crystal growth. We investigated the profiles of free energy of surface interactions in the fully thermalized crystalline PE
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::13666992c310dbdf67dd323c59110de9
https://pubmed.ncbi.nlm.nih.gov/29981561
https://pubmed.ncbi.nlm.nih.gov/29981561
Publikováno v:
Polymer. 81:50-61
The molecular influence on glass transition temperature (Tg) of select model polyamides was investigated by atomistic modeling. These include nylon 6,6, nylon 6,12, a cycloaliphatic polyamide consisting of 4,4′-methylene-bis(cyclohexylamine) and do
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f18363b1289ad8afb5152b907e568f46
Publikováno v:
Macromolecules. 48:4228-4239
We have studied tensile deformations of semicrystalline polyethylene (PE) with molecular dynamics simulations at two different strain rates and temperatures. Compared to earlier studies, the modele...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::dc6430b80b1491c2a4c8b43ae27a0926
https://doi.org/10.1021/acs.macromol.5b00697
https://doi.org/10.1021/acs.macromol.5b00697