Zobrazeno 1 - 10
of 18
pro vyhledávání: '"Steven Y. Liem"'
Autor:
Paul L. A. Popelier, Steven Y. Liem
Publikováno v:
Liem, Y & Popelier, P 2019, ' The Influence of Water Potential in Simulation: a Catabolite Activator Protein Case Study ', Journal of molecular modeling . https://doi.org/10.1007/s00894-019-4095-3
Journal of Molecular Modeling
Journal of Molecular Modeling
We present a rare comparison of structures of the same protein but generated by different potentials. We used four popular water potentials (SPC, TIP3P, TIP4P, TIP5P) in conjunction with the equally popular ff99SB. However, the ff12SB protein potenti
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f02d2ac7c4d826771029319a5e9f3399
https://www.research.manchester.ac.uk/portal/en/publications/the-influence-of-water-potential-in-simulation-a-catabolite-activator-protein-case-study(5e660339-da1c-42f6-a6b6-bc81ee23ce6e).html
https://www.research.manchester.ac.uk/portal/en/publications/the-influence-of-water-potential-in-simulation-a-catabolite-activator-protein-case-study(5e660339-da1c-42f6-a6b6-bc81ee23ce6e).html
Publikováno v:
The Journal of Physical Chemistry B. 115:11389-11398
Imidazole is a small but important molecule occurring as a structure fragment in systems from amino acids, over ionic liquids, to synthetic polymers. Here we focus on the structure and dynamics of imidazole in water at ambient conditions, using both
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1df8c685247db913e7c52603666a2884
https://doi.org/10.1021/jp2053234
https://doi.org/10.1021/jp2053234
Autor:
Steven Y. Liem, Paul L. A. Popelier
Publikováno v:
Journal of Chemical Theory and Computation. 4:353-365
We propose a new rigid, nonpolarizable high-rank multipolar potential for the simulation of liquid water. The electrostatic interaction is represented by spherical tensor multipole moments on oxygen and hydrogen, up to hexadecupole. The Quantum Chemi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e3424e51f963d157b9b9dc3730a1cf23
https://doi.org/10.1021/ct700266n
https://doi.org/10.1021/ct700266n
Publikováno v:
International Journal of Quantum Chemistry. 107:2817-2827
The HF molecule is a simple polar system that serves as a prototypefor developing new potentials. Here we build on earlier work [Liem and Popelier,J Chem Phys 2003, 119, 4560] in which a high-rank multipolar potential was used tosimulate liquid HF. T
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::069d15e285e13059a1e35295a6e4383c
https://doi.org/10.1002/qua.21507
https://doi.org/10.1002/qua.21507
Autor:
Steven Y. Liem, J. H. R. Clarke
Publikováno v:
The Journal of Chemical Physics. 121:4339-4345
We have carried out first principles plane wave density-functional theory calculations to study the adsorption of CO molecule on a clean and unreconstructed Cu (110) surface at 1/12 monolayer coverage and have investigated the subsequent oxidation by
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::20c2f2b0d9ac598214f293cf88d11016
https://doi.org/10.1063/1.1777219
https://doi.org/10.1063/1.1777219
Publikováno v:
International Journal of Quantum Chemistry. 99:685-694
For the first time a potential based on high-rank atomic multipole moments computed according to quantum chemical topology (QCT) has been used in molecular dynamics simulations. Completing earlier work on the performance of this QCT potential on smal
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ca1e10e05269067b26dbe9bba8fe29cb
https://doi.org/10.1002/qua.20025
https://doi.org/10.1002/qua.20025
Autor:
Steven Y. Liem, Kwong-Yu Chan
Publikováno v:
Molecular Physics. 86:939-949
An effective pairwise potential for platinum is derived from the Sutton-Chen many-body potential by fitting a Lennard-Jones function to molecular dynamics simulation data. The ad hoc procedure enables the determination of platinum-carbon interaction
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a1e8240b1e41bd6ab74bec5e10240481
https://doi.org/10.1080/00268979500102501
https://doi.org/10.1080/00268979500102501
Autor:
Steven Y. Liem, Kwong-Yu Chan
Publikováno v:
Surface Science. 328:119-128
We have used the Sutton-Chen potential to study the adsorption of platinum on graphite walls. The platinum-carbon interaction is assumed to be of Lennard-Jones' type and we have derived a set of potential parameters for this interaction from the Sutt
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::175eb4b71bf5a7fad09ca03d06a392df
https://doi.org/10.1016/0039-6028(95)00016-x
https://doi.org/10.1016/0039-6028(95)00016-x
Autor:
Steven Y. Liem, Kwong-Yu Chan
Publikováno v:
Molecular Simulation. 14:125-136
We report molecular dynamics simulations results for platinum atoms confined between two parallel graphite surfaces. The structural and thermodynamic properties of the platinum atoms are studied using gap widths in the range of 9 to 20 sigma(pp). The
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::eb571174515720e8942e0765dc04b1ef
https://doi.org/10.1080/08927029508022010
https://doi.org/10.1080/08927029508022010
Publikováno v:
The Journal of Chemical Physics. 101:7918-7924
A modification of the cavity‐biased grand canonical Monte Carlo (GCMC) proposed by Mezei is introduced here. Instead of on a fixed grid, test points of cavities are generated at the contact positions around the centers of existing particles. The in
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f52a01bf8bace6243fe1c59abb02ddf0
https://doi.org/10.1063/1.468218
https://doi.org/10.1063/1.468218