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1.
Molecular
dynamics
simulations of substitutional diffusion
作者:
X.W. Zhou
;
xzhou@sandia.gov
;
R.E. Jones
;
J. Gruber
关键词:
Diffusion
;
Molecular
dynamics
;
Semiconductor compound
刊名:Computational Materials Science
年:2017
2.
Toward the correction of effective electrostatic forces in explicit-solvent
molecular
dynamics
simulations: restraints on solvent-generated electrostatic potential and solvent polarization
作者:
Maria M. Reif (1) Chris Oostenbrink (1) 1. Institute for
Molecular
Modeling and Simulation
;
University of Natural Resources and Life Sciences
;
Vienna
;
Muthgasse 18
;
1190
;
Vienna
;
Austria
关键词:
Computer simulation
;
Molecular
dynamics
;
Electrostatic artifacts
;
Ion solvation
;
Solvent polarization
刊名:Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)
出版者:Springer Berlin / Heidelberg
年:2015
3.
Molecular
Dynamics
implementation of BN2D or ‘Mercedes Benz‿water model
作者:
Arturs Scukinsa
;
scukinsa@aston.ac.uk" class="auth_mail" title="E-mail the corresponding author
;
Vitaliy Bardikb
;
vital@univ.kiev.ua" class="auth_mail" title="E-mail the corresponding author
;
Evgen Pavlova
;
b
;
e.pavlov@aston.ac.uk" class="auth_mail" title="E-mail the corresponding author
;
Dmitry Nerukha
;
D.Nerukh@aston.ac.uk" class="auth_mail" title="E-mail the corresponding author
关键词:
2D &lsquo
;
Mercedes Benz&rsquo
;
model
;
BN2D
;
Molecular
Dynamics
;
Thermodynamic properties
;
Radial distribution function
;
Autocorrelation functions
;
NVE
;
NPT
刊名:Computer Physics Communications
年:2015
4.
Enhanced sampling simulations to construct free-energy landscape of protein–partner substrate interaction
作者:
Jinzen Ikebe
;
Koji Umezawa
;
Junichi Higo
关键词:
Molecular
dynamics
simulation
;
Enhanced sampling
;
Multicanonical
;
Conformational ensemble
;
Protein interaction
刊名:Biophysical Reviews
出版者:Springer Berlin / Heidelberg
年:2016
5.
Geometric analysis characterizes
molecular
rigidity in generic and non-generic protein configurations
作者:
Dominik Buddaya
;
dominik.budday@fau.de" class="auth_mail" title="E-mail the corresponding author
;
Sigrid Leyendeckera
;
sigrid.leyendecker@ltd.uni-erlangen.de" class="auth_mail" title="E-mail the corresponding author
;
Henry van den Bedemb
;
vdbedem@stanford.edu" class="auth_mail" title="E-mail the corresponding author
关键词:
Protein
;
Rigidity
;
Nullspace
;
Singular configuration
;
Protein collective motions
;
Conformational sampling
刊名:Journal of the Mechanics and Physics of Solids
年:2015
6.
Metagenomics: Probing pollutant fate in natural and engineered ecosystems
作者:
Emna Bouhajjaa
;
Spiros N. Agathosa
;
b
;
Isabelle F. Georgec
;
igeorge@ulb.ac.be" class="auth_mail" title="E-mail the corresponding author
关键词:
Metagenomics
;
Pollutant biodegradation
;
Catabolic genes
;
Degradation pathways
;
Molecular
microbial ecology
刊名:Biotechnology Advances
年:2016
7.
Native structure-based modeling and simulation of bio
molecular
systems per mouse click
作者:
Benjamin Lutz
;
Claude Sinner
;
Stefan Bozic
;
Ivan Kondov…
关键词:
Protein folding
;
RNA folding
;
Native structure
;
based model
;
Molecular
dynamics
;
GridBeans
刊名:BMC Bioinformatics
出版者:BioMed Central
年:2014
8.
Metagenomics: Probing pollutant fate in natural and engineered ecosystems
作者:
Emna Bouhajjaa
;
Spiros N. Agathosa
;
b
;
Isabelle F. Georgec
;
igeorge@ulb.ac.be" class="auth_mail" title="E-mail the corresponding author
关键词:
Metagenomics
;
Pollutant biodegradation
;
Catabolic genes
;
Degradation pathways
;
Molecular
microbial ecology
刊名:Biotechnology Advances
年:2016
9.
Accelerating solidification process simulation for large-sized system of liquid metal atoms using GPU with CUDA
作者:
Liang Jie
;
KenLi Li
;
Lin Shi
;
RangSu Liu
;
Jing Mei
关键词:
Molecular
dynamics
;
Graphics processing unit
;
Solidification process
;
Neighbor list
;
Cell list
刊名:Journal of Computational Physics
年:15 January, 2014
10.
Highly accelerated simulations of glassy
dynamics
using GPUs: Caveats on limited floating-point precision
作者:
Peter H. Colberga
;
b
;
peter.colberg@utoronto.ca
;
Felix Hö
;
flinga
;
c
;
1
;
hoefling@mf.mpg.de
关键词:
GPU computing
;
Molecular
dynamics
simulations
;
Dynamics
of supercooled liquids
刊名:Computer Physics Communications
年:2011
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