ライフサイエンスコーパス: simulation

1 mber for Atmospheric Multiphase Experimental Simulation").

2 s are combined for that purpose in one joint simulation.

3 hydrophobic surfaces via molecular dynamics simulation.

4 -spectroscopy experiments and coarse-grained simulation.

5 es to variances from statistical Monte Carlo simulations.

6 by macrospin calculations and micromagnetic simulations.

7 interaction energies computed from molecular simulations.

8 rior tract were found under cold/dry climate simulations.

9 reviously postulated from molecular dynamics simulations.

10 dings with predictions of molecular-dynamics simulations.

11 (smAFM) and steered molecular dynamics (SMD) simulations.

12 d in the two types of experiments and in the simulations.

13 duced by 79%-93% compared to no-intervention simulations.

14 ve representations, rather than quantitative simulations.

15 ngth and work of separation, using atomistic simulations.

16 edge sites, consistent with the theoretical simulations.

17 therefore crucial for the interpretation of simulations.

18 physical mechanisms, we also perform device simulations.

19 e complexes from protein-protein association simulations.

20 d and immediately used in molecular dynamics simulations.

21 p yield, but have large uncertainty in yield simulations.

22 w good quantitative agreement with numerical simulations.

23 mics of hPDI through molecular dynamics (MD) simulations.

24 enological model and discrete element method simulations.

25 1 during freezing through molecular dynamics simulations.

26 is experiments as well as detailed atomistic simulations.

27 ve mass spectrometry, and molecular dynamics simulations.

28 yl chemical series was modeled using docking simulations.

29 chemical evolving system outside of computer simulations.

30 We used GEOS-Chem simulations (2x2.5 masculine grid resolution) to estimat

31 the method are demonstrated with stochastic simulation, a sensitivity analysis, and unbiasedness ana

32 The simulation abilities of the Coupled Model Inter-comparis

33 of spall strengths predicted using the QCGD simulations agree very well with the trend predicted by

34 her principle component analyses(PCA) of RRS simulations agree with the observation of distinctive im

35 om a given gene network using the stochastic simulation algorithm (SSA).

36 Computer-based simulation allows assessment of benefits and tradeoffs o

37 Steered simulations along the bilayer normal establish the metas

38 Our simulations also predict the adhesion force profile to b

39 We use a combination of molecular dynamics simulation and atomic force microscopy to deliver, in at

40 macaque, and mouse, successfully predicting simulation and empirical electroencephalographic data.

41 s study demonstrates the paradigm of uniting simulation and experiment in a statistical model to stud

42 The DFT simulation and kinetic modeling of the nitroso oxide tra

43 s of magnetic biosensor techniques from both simulation and modelling as well as analytical and numer

44 performance of this new method through both simulation and real metagenomic studies.

45 We have developed the simulation and the theoretical model together, in an ite

46 cy (Sim1-recirculation) then randomized into simulation and traditional groups.

47 tional space was investigated by Monte Carlo simulations and a set of DFT methods (B3LYP, PBEh-3c, TP

48 ree very well with the trend predicted by MD simulations and a strain rate dependence of the spall st

49 is a cornerstone of Molecular Dynamics (MD) simulations and among the most widely used computational

50 We used simulations and an empirical example to compare traditio

51 ngle-channel electrical recording, molecular simulations and circular dichroism measurements to provi

52 dels through stability analysis, Monte Carlo simulations and continuous spatiotemporal dynamical evol

53 Molecular dynamics simulations and density-functional methods were then use

54 ected for segments of the landscape using LD simulations and experimental information).

55 yielded a very close resemblance between the simulations and experimental results.

56 aterial for which previous shock compression simulations and experiments have provided conflicting in

57 (e.g., air/water) interfaces, both computer simulations and experiments have shown that chaotropic i

58 According to our simulations and free energy calculations, the Gly1629Glu

59 om average spatial distance, both in polymer simulations and in experimental data.

60 Ab initio molecular dynamics (AIMD) simulations and molecular beam vacuum-UV (VUV) photoioni

61 -LIBS correctly infers 87-91% of ancestry in simulations and produces ancestry maps that agree with p

62 l approach with classical molecular dynamics simulations and quantum-mechanical density functional th

63 lished multi-class classification methods on simulations and real data, even with the low proportion

64 ing parameter confidence through Monte Carlo simulations and running alternative variants of the mode

65 The strong signal of hybridization found by simulations and the D-statistic among genera and inside

66 We evaluated using molecular dynamics simulations and the free energy perturbation method (MD/

67 Using extensive numerical simulations and theoretical analyses, we find that a hys

68 The theory is demonstrated by numerical simulations and, more importantly, validated quantitativ

69 volutionary analysis, reinforcement learning simulations, and behavioral experimentation, we show tha

70 bining x-ray diffraction, molecular dynamics simulations, and electrochemistry, we present evidence f

71 f two complementary experimental techniques, simulations, and theory to the same system: unfolded pro

72 t of hurricane-generated sea states and wave simulations are combined with novel probabilistic models

73 er bundles, three-dimensional finite element simulations are conducted.

74 dentification method in which finite element simulations are fitted to the experimental results.

75 ion of coarse-grained "Martini" and all-atom simulations are used to identify two, to our knowledge,

76 Molecular dynamics (MD) simulations are used to model changes in the conformatio

77 by large-scale atomistic molecular dynamics simulations, are used for the first time to reconstruct

78 To make progress, molecular dynamics simulations based on atomic models of the KcsA channel w

79 We compared estimates for each location with simulations based on observed data from San Juan, Puerto

80 To develop and test a simulation-based operating room team training strategy t

81 Here, using multiscale MD simulation-based predictions and FRET sensor-based exper

82 We contrast simulation-based results with observed changes in vehicl

83 ts and from force pulling molecular dynamics simulations, both in water.

84 ectrokinetic effects, and the electric field simulation by COMSOL model suggested electrophoresis and

85 Molecular dynamics simulations calculate the motion of each atom in a prote

86 method based on all-atom molecular dynamics simulations, can provide accurate thermal stability pred

87 In our simulations, cholesterol reduces the overall solubility

88 ion constants for unbound LacI computed from simulations closely match those for unbound LacI in vivo

89 Based on the simulations, colonies initiated by an aged haploid cell

90 The results, achieved through simulations, comparisons with other methods, analyses of

91 Multiscale molecular dynamics simulations confirm proton transport occurs through thes

92 g the excitation energy, and first-principle simulations confirm that such bands arise from distinct

93 Three-dimensional hybrid simulations corroborate our experimental observations an

94 veal the initial nucleation of folding while simulations corroborate these stable core structures of

95 s has been analysed using a Direct Numerical Simulation database representing the corrugated flamelet

96 Second, our evolutionary simulations demonstrated that a risk of parasite transmi

97 All the simulations display wide range of distribution on a two-

98 Our microsecond-long atomistic simulations elucidate key structural differences between

99 Free-energy simulations elucidate the active site conformations in t

100 In the simulations, EM-SDA is compared with nearest shrunken ce

101 e a set of differential equations as well as simulations employing the cellular Potts model, in both

102 , Born-Oppenheimer molecular dynamics (BOMD) simulations examine the dynamic behavior of syn- and ant

103 prediction was validated by a combination of simulation experiments of Ras overexpression and catalas

104 onal modeling performed with the all-atom MD simulations for Abeta(14-23) peptide shows that surface

105 experiments as well as in Brownian dynamics simulations for different particle actuation configurati

106 erprint is also confirmed by direct dynamics simulations for ethyl as residue and attributed to the d

107 pen-source software program implementing our simulation framework, for: (i) further benchmarking of m

108 Applying the model within a Monte Carlo simulation framework, partial replacement of the LSL was

109 ic tropical cyclones, downscaled from RCP8.5 simulations from three CMIP5 models.

110 Our simulations further demonstrate how active scale selecti

111 teric mechanism was probed by microsecond MD simulations in explicit water, complemented by hydrogen

112 nation and link, by using neurocomputational simulations in neuroanatomically structured models of th

113 s of experimental measurements, coupled with simulations in ZrCu amorphous alloys.

114 of lignin, calculated by molecular dynamics simulations, increases initially with increasing MC, and

115 The simulations indicate that intrachain interactions and di

116 Additionally, analysis of these simulations indicate that the inability of Chl reduction

117 Additional model simulations indicate that within clinically achievable P

118 Results from real data and simulations indicated that SVA is recommended when the f

119 nation of theoretical modeling and atomistic simulations indicates that the formation of single SiNS

120 We then used statistical simulations, informed by the administrative data and RCT

121 ethod based on network structure and circuit simulation is stable, fault tolerant and efficient, whic

122 Zemax simulation is used to fit the point spread functions to

123 access larger system sizes and, in dynamical simulations, longer time scales.

124 In agreement with computer simulations, low dispersal ability species generate a hu

125 Molecular dynamic simulations (MD) of O2 and H2O adsorption energy on ZnO

126 esponse of yeast, we believe our results and simulation methods will find applications in many differ

127 China, and most are based on experiments or simulation methods.

128 An agent-based stochastic simulation model of P. falciparum transmission was used

129 We created a simulation model to assess the strength of existing hypo

130 rongly correlated with the results of recent simulations, modelling injection of magmatic fluids in t

131 ues involved in testing and validating urban simulation models involving spatial data and its aggrega

132 do not readily form in previously validated simulations; nor have they been predicted theoretically.

133 Using simulation of data, we demonstrate that group sequential

134 atropisomers has been assigned using TD-DFT simulation of ECD spectra.

135 n (f) of graphene in ZnO was optimized using simulation of electric field intensity.

136 coupling calculation with molecular dynamics simulation of ET free energies.

137 To guide immunotherapy in colorectal cancer, simulation of immunotherapy in preestablished tumors sho

138 Using fMRI in humans and a simulation of London (UK), here we show that, specifical

139 Simulation of LT integrated data from recent trials of o

140 diverse areas of research including accurate simulation of quantum dynamics and cryptography.

141 te many of these issues, and provide a close simulation of smoking tobacco cigarettes.

142 The finite element simulation of sphere-cap ITIES tips accounts for the hig

143 Population-based simulation of spherical and toroid genomes revealed decl

144 Computational simulation of the experimental EPR spectra, using a deve

145 s to coarse-grained beads enables the direct simulation of trajectories for the co-translational inse

146 short-term dynamics are also predicted, with simulation of virion-derived peptides suggesting that ef

147 These results can be understood through simulations of a polymeric shell and cross-linked polyme

148 Using computer simulations of a ventricular myocyte model, we show that

149 Coarse-grained simulations of a wide range of junction topologies indic

150 lear NMR spectroscopy and multiple conformer simulations of crystallographic protomers as described i

151 te NMR measurements and multi-microsecond MD simulations of different crystal forms of ubiquitin.

152 sly published whole-cell models, and perform simulations of electrical activity in various cell types

153 Dominance of hMSC PS was also revealed in simulations of fibrotic cardiac tissue, where hMSC PS pr

154 Here, we performed molecular dynamics simulations of GLIC in the absence and presence of R- or

155 We develop numerical simulations of Joule heating-enhanced diffusion during e

156 id set up of reproducible molecular dynamics simulations of ligands and protein-ligand complexes.

157 We coupled ecological niche modelling with simulations of potential dispersal and delayed developme

158 flow of erythrocytes are addressed via model simulations of RBC flow through the venous slits of the

159 Computer simulations of species-specific whole-muscle models indi

160 at 5.3 Ma, we show in agreement with model simulations of the impacts of Central American Seaway cl

161 in excellent agreement with fully atomistic simulations of the ion channel gramicidin embedded in a

162 eport atomically detailed molecular dynamics simulations of the permeation of the lethal factor (LF)

163 Simulations of this model predict that sparse assembly c

164 We compare the simulations of two large-scale hydrological models, one

165 classical and accelerated molecular dynamics simulations of vacancy-mediated cation diffusion in Gd2T

166 This paper presents large-scale numerical simulations of zone annealing and chemo-epitaxy processi

167 Kinetics and molecular dynamics simulations on several GalNAc-T2 flexible linker constru

168 Using model simulations, our theoretical framework of metabolism can

169 In silico simulations performed after model parameterisation with

170 Both the theoretical modeling and atomistic simulations predict that the adhesion induced entropy di

171 Simulations predict that this mechanism may operate inde

172 The results of chemically detailed simulations presented here show that this is not the cas

173 an be effectively explored and optimized via simulation prior to deployment in the MRI scanner.

174 Simulations provide pulling velocity-dependent UTSs incr

175 stallography and unguided molecular dynamics simulations, providing an atomic-level description of al

176 siological for given time periods, e.g., for simulation purposes.

177 ying size, we show that for large numbers of simulations PySB/cupSODA achieves order-of-magnitude spe

178 Median risk estimates from Monte Carlo simulations ranged from 10(-5) to 10(-2) and decreased w

179 In simulations, RE2C achieved a dramatic increase in power

180 Fire in model simulations reduced model sensitivity to climate and CO2

181 We present the experimental results and the simulations regarding pairs of ANs communicating by eith

182 Most simulation results indicated that intensive treatment wo

183 Simulation results indicated that projected warmer tempe

184 Here, using statistical analyses and simulation results of groundwater management policy chan

185 Simulation results provided insight into attractant and

186 The simulation results show a very strong electric field acr

187 ssical nucleation theory cannot describe our simulation results, because the different substrates lea

188 From the simulation results, we derived a phenomenological relati

189 Simulations reveal a bias toward a particular, transcrip

190 The simulations reveal that the evolutionary dynamics can be

191 Structural modeling and molecular simulations reveal unique hydrophobic environments near

192 with large-scale reactive molecular dynamics simulations, reveal the details of the transformation fr

193 The simulations revealed a distinct transition between energ

194 These simulations revealed domain dynamics of RecU and their r

195 Simulations revealed that highly localized dispersal and

196 Experimental results and molecular dynamic simulations revealed that the presence of deoxycholate e

197 Molecular dynamics simulations revealed that these ligands adopt distinct b

198 In the simulation scenario, our method performs reasonably well

199 Simulations show frequent exchanges between terminal aqu

200 The simulations show that ADABF is more powerful than single

201 emperature-dependent Molecular Dynamics (MD) simulations show that apo-CaM exists in dynamic equilibr

202 Our simulations show that large rigid-body motions of the tr

203 Both the experiments and the simulations show that Li(+) adsorbs to the aqueous solut

204 Simulations show that marine extinctions help drive the

205 Our simulations show that the asperity junction size dictate

206 Our simulations show that the electric dipole moment of resi

207 Our simulations show that the impact of heterogeneity in the

208 potranspiration between varieties, the model simulations showed that Takanari clearly decreased canop

209 at the surface of a water nanodroplet, BOMD simulation shows that the hydrogen-bonding interaction o

210 on hydrodynamic and three-dimensional hybrid simulations shows the control of the deflection angle wi

211 tweezers (OT) and steered molecular dynamic simulations (SMD), we found that the unusual stability o

212 our NMR, mutagenesis and molecular dynamics simulation studies defined the sequence of the NDSM as P

213 ance, HA interaction, and molecular dynamics simulation studies elucidated the binding site of these

214 Simulation studies illustrate the overall performance of

215 Over the course of 2 separate space flight simulation studies of 105 and 205 days' duration, we exp

216 Simulation studies show that our proposed Bon-EV procedu

217 These molecular simulation studies suggest that the most important featu

218 this approach is demonstrated via extensive simulation studies using real genotype data and an analy

219 rate in change-point estimation, as shown in simulation studies.

220 Our simulation study compares methods under parametric regre

221 We design a simulation study to evaluate the performance of the prop

222 f-the-art ("CMIP5") historical climate model simulations subject to anthropogenic forcing display an

223 In particular, the simulations successfully captured a nucleation process f

224 ents can choose to bypass any level of care, simulations suggest that a system of managed referral wi

225 Brownian Dynamics simulations suggest that binding asymmetry is a general

226 Our computational simulations suggest that dendrodendritic synaptic proper

227 Molecular dynamics (MD) simulations suggest that LSD's slow binding kinetics may

228 The CMIP5 simulations suggest that, during this century, the likel

229 Similarly, MD simulations suggested that TMAO disrupts the water struc

230 Ray tracing simulations support the measurement results.

231 Molecular dynamic simulations support the observed structural plasticity.

232 Numerical simulations, supported by experimental validation, predi

233 Here we first apply atomistic simulation techniques and quantum/statistical mechanics

234 icle size effects, we developed a stochastic simulation that exactly mimics these experiments, while

235 tudy based on hybrid QM/MM umbrella sampling simulations that allow the accurate prediction of the su

236 First, we demonstrate in simulations that by leveraging functional annotation dat

237 eport multiscale reactive molecular dynamics simulations that characterize the free-energy profiles o

238 rs could use the framework to guide scenario simulations that consider ranges of possible values for

239 We have performed a set of turbulent global simulations that exhibit magnetic cycles varying systema

240 al motion in myosin V is examined by careful simulations that include two complementary direct Langev

241 In our simulations, the difference in surrounding tissue excita

242 In simulations, the dry run often improved assessment of co

243 By combining activity clamp with computer simulations, the present study provides a potential expl

244 According to prior neural network simulations, this sequence of events-misprediction and s

245 We performed a discrete event simulation to forecast patient characteristics and rate

246 constructed through a top-down process from simulation to synthesis.

247 sion NMR spectroscopy and molecular dynamics simulations to determine ensembles of conformations corr

248 performed computational fluid dynamics (CFD) simulations to determine the variations of AF-induced st

249 Here we employ molecular dynamics simulations to determine whether other common water-orga

250 lly, we report the use of molecular modeling simulations to elucidate the phase-change mechanism, inc

251 Here, we use numerical simulations to explore different guided phase retrieval

252 ially-explicit individual-based evolutionary simulations to incorporate costs and benefits of two coe

253 niche models (ENMs) with population genetic simulations to investigate the effects of climate change

254 ication, we used all-atom molecular dynamics simulations to investigate the specific binding of cardi

255 We use molecular dynamics simulations to provide atomic-resolution insight into th

256 We use molecular dynamics simulations to resolve the molecular level recognition m

257 rks derived from all-atom molecular dynamics simulations to show that the oligomers leading to the ty

258 ere, the authors use high-resolution climate simulations to show that this event could have been anti

259 rational spectroscopy and molecular dynamics simulations to study the dynamics of the organic methyla

260 We first used simulations to validate this method by showing that it y

261 are package MOST (Metabolic Optimization and Simulation Tool), satisfies (i), and by using a pre-draw

262 an ever increasing set of computational and simulation tools that allow understanding and prediction

263 Based on these simulation tools, we have developed a first method to ev

264 By combining computational simulation, two-photon imaging, optogenetics, and dual-c

265 Simulations using 46 ICPs and 11 fully HLA-mismatched CP

266 Three-dimensional cyclic voltammetry simulations using COMSOL were performed on 6 x 6 periodi

267 Computer simulations utilizing primary data explored UF's ability

268 +/- 0.8 per cent from our most conservative simulation), variable linear polarization of a prompt op

269 he criterion for flagging progression in our simulation was a significant slope of the ordinary least

270 A simulation was created to predict the formation of HMF o

271 ional VIDA dosimetry application Monte Carlo simulation was run using a modified XCAT phantom with ad

272 Through simulation we demonstrate that the gene tree probabiliti

273 Once we understand emotion in simulation, we largely understand emotion in tragedy (an

274 With theory and simulation, we show collective chemotaxis is limited by

275 sing analytical considerations and numerical simulation, we show that these transitions originate fro

276 Based on molecular dynamics simulations, we argue that this behavior reflects the mo

277 Using all-atom molecular dynamics simulations, we characterized the molecular mechanism of

278 and chemical spectromicroscopy and numerical simulations, we confirm that the former is caused by a

279 sing analytic approximations and Monte-Carlo simulations, we demonstrate that balanced polymorphism a

280 titration calorimetry and molecular dynamics simulations, we demonstrate that distinct sub-states cha

281 Through scenario simulations, we demonstrated that the estimation of biot

282 yesian clustering analysis and hybridization simulations, we infer that Spanish teosinte is of admixe

283 a range of characterization techniques, and simulations, we observe that in PbTiO3/SrTiO3 superlatti

284 f paleo-proxy data as well as biogeochemical simulations, we show that a sea level fall in this inter

285 obe force microscopy imaging and phase-field simulations, we show that oxygen vacancies can move unde

286 Here, using observations and numerical model simulations, we show that the occurrence of extreme rain

287 Using 2D Brownian dynamics simulations, we study a dense, confined mixture of rigid

288 Simulations were performed to assess the effect of CBF a

289 Molecular dynamics simulations were used to probe the structure and dynamic

290 compared our measurements to hydrodynamical simulations, where pressure smoothing is determined by t

291 The data are underpinned by 3D numerical simulations which suggest that in these conditions a Low

292 side the membrane was also extracted from MD simulations while ATR-FTIR experiments indicated strongl

293 We perform the first molecular dynamics simulation with a machine-learned density functional on

294 In this study, state-of-the-art quantum simulations with a many-body water potential energy surf

295 complementary direct Langevin Dynamics (LD) simulations with a scaled-down potential that provided a

296 Here, we combined computational simulations with analysis of in vivo two-photon Ca(2+) i

297 Here, numerical simulations with discrete tracking of red blood cells (R

298 In simulations with family-biased case-control ascertainmen

299 Molecular dynamics simulations with reagent excitation by way of selected v

300 Simulations yield low-velocity values for the Young's mo