Zobrazeno 1 - 10
of 33
pro vyhledávání: '"J. Liam McWhirter"'
Protein sidechain conformation prediction, or packing, is a key step in many in silico protein modeling and design tasks. Popular protein packing methods typically rely on approximated energy functions and complex algorithms to search dense rotamer l
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::64c2be35feda656614937913e0fa34c9
https://doi.org/10.1101/2023.05.05.539648
https://doi.org/10.1101/2023.05.05.539648
Publikováno v:
Proceedings of the National Academy of Sciences. 106:6039-6043
The recent development of microfluidic devices allows the investigation and manipulation of individual liquid microdroplets, capsules, and cells. The collective behavior of several red blood cells (RBCs) or microcapsules in narrow capillaries determi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::22c5fc8c5fe50e6192cd5cdc3f31586a
https://doi.org/10.1073/pnas.0811484106
https://doi.org/10.1073/pnas.0811484106
Publikováno v:
Biophysical Journal. 88(6):3855-3869
Domain formation is modeled on the surface of giant unilamellar vesicles using a Landau field theory model for phase coexistence coupled to elastic deformation mechanics (e.g., membrane curvature). Smooth particle applied mechanics, a form of smoothe
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6c50d8d6d65ad752d1ea32dd8c5d9247
Autor:
G. N. Patey, J. Liam McWhirter
Publikováno v:
The Journal of Chemical Physics. 117:9016-9027
Nonequilibrium molecular dynamics simulations are performed for a simple dipolar fluid under planar Couette flow. Under this shear flow, the fluid’s spatial structure becomes distorted, and the pair distribution function is anisotropic. At low shea
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e7ee3fd1e98d9261b9d906f1ef8d31d4
https://doi.org/10.1063/1.1513361
https://doi.org/10.1063/1.1513361
Autor:
G. N. Patey, J. Liam McWhirter
Publikováno v:
The Journal of Chemical Physics. 117:8551-8564
We perform nonequilibrium molecular dynamics simulations to examine the change in orientational order of a ferroelectric nematic liquid crystal under shear flow, specifically planar Couette flow. The orientational order is found to decrease with incr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4b64c47ae6578aeee366ccb8864d8d4c
https://doi.org/10.1063/1.1512275
https://doi.org/10.1063/1.1512275
Autor:
G. N. Patey, J. Liam McWhirter
Publikováno v:
The Journal of Chemical Physics. 117:2747-2761
Nonequilibrium molecular dynamics (NEMD) simulations are used to investigate the behavior of a fluid of dipolar Lennard-Jones (LJ) particles under planar Couette flow. Such systems can be viewed as simple models for magnetic ferrofluids. Various issu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7e454920342a674f72172d4d2e5d7f93
https://doi.org/10.1063/1.1491874
https://doi.org/10.1063/1.1491874
Autor:
J. Liam McWhirter
Publikováno v:
The Journal of Chemical Physics. 112:7891-7902
We derive a new initial value representation for semiclassical time-correlation functions. This derivation combines the initial value formalism developed by Miller with the stationary phase analysis of integrals over endpoint velocities developed by
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::dd453594400c33451ed86fa32e2a9156
https://doi.org/10.1063/1.481392
https://doi.org/10.1063/1.481392
Autor:
J. Liam McWhirter
Publikováno v:
The Journal of Chemical Physics. 110:4184-4198
We review the Pechukas stationary phase analysis which yields the semiclassical reduced propagator. This propagator describes the dynamics of a mixed quantum-semiclassical system. In addition, we review a variant of this analysis, presented by us in
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4705bd6016522f923df0420d19e60629
https://doi.org/10.1063/1.478300
https://doi.org/10.1063/1.478300
Autor:
J. Liam McWhirter
Publikováno v:
The Journal of Chemical Physics. 108:5683-5694
A stationary phase analysis of the reduced propagator gives the semiclassical reduced propagator and the Pechukas equation. Taking the semiclassical limit, we derive a mixed quantum-semiclassical time correlation function using Pechukas’ stationary
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7cdfb4f7d36a2bc5b045d01848c06538
https://doi.org/10.1063/1.475978
https://doi.org/10.1063/1.475978
Autor:
J. Liam McWhirter
Publikováno v:
The Journal of Chemical Physics. 107:7314-7322
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::13f52bf9942b1fb56ec498bffa07571f
https://doi.org/10.1063/1.474140
https://doi.org/10.1063/1.474140