Zobrazeno 1 - 10
of 1 773
pro vyhledávání: '"Force field (physics)"'
Autor:
Zhenggang Wang, Jin Jin
Publikováno v:
Journal of Intelligent & Fuzzy Systems. 42:3093-3106
Remote sensing image segmentation provides technical support for decision making in many areas of environmental resource management. But, the quality of the remote sensing images obtained from different channels can vary considerably, and manually la
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6ba5c58a45ffcb58feab2609cce2c277
https://doi.org/10.3233/jifs-210802
https://doi.org/10.3233/jifs-210802
Publikováno v:
American Journal of Physics. 89:1103-1112
We revisit the classical mechanics problem of a particle moving under the influence of a force that depends on its velocity. Using the properties of the rotation matrix and associated operators, we show that it is possible to find an exact analytical
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::cdba9afdc51e76d1cfdb707b316fa5b7
https://doi.org/10.1119/10.0005992
https://doi.org/10.1119/10.0005992
Publikováno v:
The Journal of Physical Chemistry A. 125:10428-10438
Interanion hydrogen bonding (IAHB) and halogen bonding (IAXB) have emerged as a counterintuitive linker in a range of fascinating applications. Despite the overall repulsive (positive) binding energy, anions are trapped in a local minimum with its co
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5fcc47ffa14790e3eea6e29dd8156088
https://doi.org/10.1021/acs.jpca.1c09250
https://doi.org/10.1021/acs.jpca.1c09250
Publikováno v:
Pruteanu, C G, Kirsz, M & Ackland, G J 2021, ' Frenkel Line in Nitrogen Terminates at the Triple Point ', The Journal of Physical Chemistry Letters, vol. 12, no. 47, pp. 11609-11615 . https://doi.org/10.1021/acs.jpclett.1c03206
Recent studies on supercritical nitrogen revealed clear changes in structural markers and dynamical properties when the coordination number approaches its maximum value. The line in P and T space where these changes occur is referred to as the Frenke
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::32f1b7ebebfc552fe02ed1794afe06b2
https://doi.org/10.1021/acs.jpclett.1c03206
https://doi.org/10.1021/acs.jpclett.1c03206
Autor:
John M. Findley, Peter I. Ravikovitch, Hanjun Fang, Alan S. S. Daou, Salah Eddine Boulfelfel, David S. Sholl
Publikováno v:
The Journal of Physical Chemistry C. 125:26832-26846
We present a transferable force field for small adsorbates (CH4, CO2, O2, and N2) in alkali metal (Li, Na, K, Rb, and Cs) exchanged zeolites. The fitting procedure is based on adsorbate–adsorbent i...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8026d4b9dc59f3360120a159ef261b94
https://doi.org/10.1021/acs.jpcc.1c07790
https://doi.org/10.1021/acs.jpcc.1c07790
Publikováno v:
Biophysica
Volume 1
Issue 4
Pages 32-457
Biophysica, Vol 1, Iss 32, Pp 445-457 (2021)
Volume 1
Issue 4
Pages 32-457
Biophysica, Vol 1, Iss 32, Pp 445-457 (2021)
The detection and enrichment of circulating melanoma cells is a challenge, as the cells are very heterogeneous in terms of their biomechanical properties and surface markers. In addition, there is a lack of valid and reliable biomarkers predicting pr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e716fd86213925dc6312fa0db555dcf9
https://doi.org/10.3390/biophysica1040032
https://doi.org/10.3390/biophysica1040032
Publikováno v:
The Journal of Physical Chemistry B. 125:12892-12901
Extensive all-atom molecular dynamics studies of polyethylene glycol (PEG2000) when solvated and in the polymer bulk condensed phases were performed across a wide temperature range. We proposed two modified all-atom force field and observed the fate
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d8a9082599190ef6a109668a2ea1c10b
https://doi.org/10.1021/acs.jpcb.1c06397
https://doi.org/10.1021/acs.jpcb.1c06397
Publikováno v:
Journal of Chemical Information and Modeling
Journal of Chemical Information and Modeling, American Chemical Society, 2021, ⟨10.1021/acs.jcim.1c01047⟩
Journal of Chemical Information and Modeling, American Chemical Society, 2021, ⟨10.1021/acs.jcim.1c01047⟩
The lone-pair…π (lp…π) (deoxy)ribose…nucleobase stacking is a recurring structural motif in Z DNA and RNAs that is characterized by sub-van der Waals lp…π contacts (
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::17f13b1e8f33fe6c1db171441db079c3
https://doi.org/10.1021/acs.jcim.1c01047
https://doi.org/10.1021/acs.jcim.1c01047
Autor:
Alina Emelianova, Gennady Y. Gor
Publikováno v:
The Journal of Physical Chemistry B. 125:12528-12538
The wide range of applications of the isocyanates across multiple industries sparks the interest in the study of their phase behavior. A molecular simulation is a powerful tool that can go beyond experimental investigations relying on a molecular str
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::faea0203aefd174bfbc62d3314067331
https://doi.org/10.1021/acs.jpcb.1c07132
https://doi.org/10.1021/acs.jpcb.1c07132
Autor:
Jakub Šebera, Marie Zgarbová, Ondřej Páv, Vladimír Sychrovský, Jiří Fukal, Miloš Buděšínský, Petr Jurečka
Publikováno v:
Journal of Computational Chemistry. 43:132-143
A method for averaging of NMR parameters by molecular dynamics (MD) has been derived from the method of statistical averaging in MD snapshots, benchmarked and applied to structurally dynamic interpretation of the 31 P NMR shift (δ31P ) in DNA phosph
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::da180054fb432e67c7855487091c407f
https://doi.org/10.1002/jcc.26778
https://doi.org/10.1002/jcc.26778