ライフサイエンスコーパス: simulation

1 ution, characterization, reconstitution, and simulation.

2 parameters during a three-dimensional (3-D) simulation.

3 ong with multidomain finite-element analysis simulation.

4 w passage pipeline were studied by numerical simulation.

5 ted capacities such as constructive episodic simulation.

6 nces that have undergone evolution under our simulation.

7 blems than other methods for musculoskeletal simulation.

8 ic capacities, such as constructive episodic simulation.

9 ming and computationally demanding molecular simulations.

10 mula: see text] by neutron scattering and in simulations.

11 gnificance of candidate signals by extensive simulations.

12 standard all-atom steered molecular dynamics simulations.

13 drology to parameterize ring width increment simulations.

14 al modeling based on inverted encoding model simulations.

15 ent with our results from molecular dynamics simulations.

16 unctional-theory molecular-dynamics (DFT-MD) simulations.

17 undary conditions commonly used in molecular simulations.

18 the 10-50-ns lifetimes of electropores in MD simulations.

19 sponse along time through track-structure MC simulations.

20 , which can only be described properly by FP simulations.

21 atalysis, as supported by molecular dynamics simulations.

22 butions were confirmed by molecular dynamics simulations.

23 o-oscillators are studied in experiments and simulations.

24 the Himalayan region, drawing on 5.4 billion simulations.

25 larized light were consistent with the model simulations.

26 edictions were made using molecular dynamics simulations.

27 kly ejecting proteins, according to all-atom simulations.

28 ndscape determination and molecular dynamics simulations.

29 challenging to reproduce with most numerical simulations(7,8).

30 n full agreement with accompanying numerical simulations, a time-bandwidth product (TBP) exceeding th

31 f filaments and membranes to demonstrate the simulation ability of deformable structures.

32 y crossing algorithm are employed to improve simulation accuracy.

33 We first validated blood flow simulations against in vitro measurements in 3D-printed

34 The MD simulations agree with the smFRET measurements and provi

35 with ab initio DFT-based molecular dynamics simulations (AIMD/DFT-MD) to get direct access to the mo

36 Our molecular dynamics simulations also suggest that membrane binding of MreB d

37 Numerical simulation, analytical modelling, additive layer manufac

38 full spectrometric approach combined with a simulation and data fitting methodology.

39 rehensively elucidated by molecular dynamics simulation and density functional theory calculation, sh

40 We use finite element method simulation and experimental validation to demonstrate th

41 In this work, aided by molecular dynamics simulation and modeling, a pertussis-LPS-like pentasacch

42 frameworks involving both the computational simulation and the discretization of data into networks

43 ransient fusion stalks in molecular dynamics simulations and a coexisting sponge phase observed by sm

44 l-angle X-ray scattering, molecular dynamics simulations and a DNase I cleavage assay we found that t

45 Using simulations and analytical results, we explored how diff

46 We evaluated MIXnorm through simulations and cancer studies.

47 ods and approaches for nonadiabatic dynamics simulations and describe tricks and problems when using

48 RNA binding pockets using molecular dynamics simulations and enzymatic characterization.

49 nalyzed by means of coarse-grained molecular simulations and experimentally demonstrated by imaging D

50 lity of knots and tangles, in agreement with simulations and experiments for commonly used climbing a

51 Complementary MD simulations and FRET experiments showed that open-to-clo

52 his can add significant overhead to computer simulations and hampers the development of intuitive loc

53 Here, we suggest using simulations and measurements of past conditions in order

54 etwork of guidance structures, with computer simulations and optimization analysis predicting that im

55 Extensive simulations and real data applications showed that FZINB

56 fusion electrophysiology, molecular dynamics simulations and state-dependent non-canonical amino acid

57 Molecular dynamics simulations and studies in cells reveal that LD targetin

58 Empirical simulations and the data collected in a radiant cooling

59 ssure data from a large set of climate model simulations and, as a proxy for observations, meteorolog

60 ts in emerging quantum computation, sensing, simulation, and communication technologies, e.g., as rob

61 tion, model fitting, electromyography-driven simulation, and device design.

62 nt seismic anisotropy for future mantle flow simulations, and call for further investigations about t

63 the Eocene, agreeing well with recent model simulations, and declined through the Eocene as global c

64 Using NMR spectroscopy, molecular dynamics simulations, and isothermal titration calorimetry, we sh

65 ed complementary in situ measurements, model simulations, and satellite observations to investigate t

66 ementary experimental and molecular dynamics simulation approaches to reveal a detailed mechanism.

67 Here, using molecular dynamics simulation approaches, we found that both OTUB1 and OTUB

68 In particular, models of water for MD simulations are discussed in detail to provide an evalua

69 rimental observations and molecular dynamics simulations are employed to identify the 3D nature of an

70 Simulations are guided by a phylogenetic tree and incorp

71 Diffusion coefficients computed from the simulations are in correlation with experimentally measu

72 and Canonical Monte Carlo/molecular dynamics simulations are used to capture the energetics and atomi

73 when the ensemble mean instead of individual simulations are used.

74 our approach over existing alternatives via simulation as well as a previously published longitudina

75 nd 1990-2009, indicating that previous model simulations assuming invariant resistance may have under

76 We focus on simulation at the striatal cellular/microcircuit level,

77 are suite for building models and performing simulations at multiple levels of resolution, from bioph

78 to a look-up table approach using Lorenz-Mie simulations, avoiding experimental uncertainties.

79 In this paper, we propose a novel simulation based procedure for power estimation of diffe

80 ses were performed, 1 regression based and 1 simulation based, that assessed the change in TF1-9 from

81 Herein, molecular dynamics simulations based on a recently solved cryogenic-electro

82 Classical Monte Carlo simulations based on exchange interactions inferred from

83 Climate simulation-based scenarios are routinely used to charact

84 with developmental disorders, and develop a simulation-based statistical test to identify gene-speci

85 Here, we perform a statistical simulation-based study on MDLs (primarily operating in t

86 Conventionally, simulation-based teaching involves reflection on recalle

87 yielded mechanistic insights; e.g., through simulations, bepridil's more proarrhythmic action in adu

88 ationally efficient all-atom structure-based simulations, calibrated against explicit solvent simulat

89 iecewise all-atom steered molecular dynamics simulations can provide novel atomic resolution details

90 alk is a key operation in quantum computing, simulation, communication and information.

91 Ab initio molecular dynamics (AIMD) simulations confirm that aluminum hydrolysis is strongly

92 ure from ambient to 24 GPa using Monte-Carlo simulations constrained by high energy x-ray scattering

93 lidate the proposed method through extensive simulations covering both the objectives of accurate par

94 Our simulations demonstrate dynamic clustering of twitcher-t

95 in and cis-interaction mutants combined with simulations demonstrate that both nonspecific and specif

96 nown marker of tumor aggressiveness, and the simulations demonstrate that CA9 acts as a nonlinear [Fo

97 Model simulations demonstrate that the first-stage polymer/sur

98 Using mass spectrometry, theoretical simulations, dynamic nuclear polarization-enhanced solid

99 techniques to approximate the likelihood via simulation either use summary statistics of the data or

100 These simulations elucidate the molecular-scale mechanisms of

101 correctly weighted structural ensembles from simulations, even when the relevant conformations are ra

102 BIN-Lasso with SNP-Lasso and Q + K-LMM in a simulation experiment, and showed that the new method is

103 The model simulations faithfully reproduce the clinical cohort at

104 To assess the present and future value of simulation for drug discovery, we review key application

105 The simulation framework, validated with experimental result

106 mbionts; these patterns were consistent with simulations from the model.

107 Molecular dynamics simulations gave information on the gearing mechanism, a

108 Additionally, a molecular docking simulation has been carried out using the HIV-1 protease

109 Many molecular dynamics simulations have investigated phase separation in model

110 We show in simulation how realistic whisker maps can self-organize,

111 hrough pharmacokinetics and pharmacodynamics simulation, IFE outcome was best predicted by a model th

112 Results are based on non-adiabatic dynamics simulations, in which the photoproduct ratios were deter

113 Numerical impact simulations indicate that a 70 km-diameter crater into a

114 These simulations indicate that Motif V controls communication

115 Numerical simulations indicate that the observed rapid cross-front

116 Our simulation indicated that removing anthropogenic mortali

117 Molecular dynamics simulations indicated that the onset of diffusion is due

118 Last, simulations indicated that the presence of RBD near the

119 rescence spectroscopy and molecular dynamics simulations indicating that L-Phe binding and mutation o

120 haracterization, and molecular dynamics (MD) simulations initiated from Rosetta predictions to gain i

121 Simulation is flexible in structure and resources.

122 and relatively untested method of delivering simulation learning.

123 those calculated from the molecular dynamics simulations (<E(FRET)(MD)> = 0.18 +/- 0.14).

124 Our simulations match the experimental results and show that

125 We show that our simulation method results in more realistic datasets and

126 We applied a Markov Chain Monte-Carlo simulation method to impute missing data and then fed th

127 Ag using microscopy, spectroscopy, and novel simulation methods.

128 Our framework requires a simulation model that can estimate quality-adjusted life

129 of this framework with a new biogeochemical simulation model that traces the fate of individual carb

130 We develop a spatially explicit simulation model that tracks the community dynamics of m

131 We developed a state-and-transition simulation model tied to a fire behavior model to simula

132 A decision analysis of a disease simulation model was used to calculate comparative cost-

133 tend metabolic scaling theory and use global simulation models to demonstrate that (i) megabiota are

134 We use spatial simulation models to quantify potential net impacts of a

135 th simulation results obtained by the direct simulation Monte Carlo (DSMC).

136 an inactive apo-AT1R via molecular dynamics simulation (n = 3).

137 order of magnitude longer than any previous simulation of 5-HT(3A), allow us to observe the dynamic

138 We then present the stochastic simulation of an example case of a four node Bayesian ne

139 A 4.5-mus all-atom MD simulation of apo-Pin1 suggests that the fluctuations of

140 a direct method based on molecular dynamics simulation of nanostructured surfaces providing in silic

141 in 70% cocoa dark chocolate through in vitro simulation of oral, gastric and intestinal digestions.

142 ion in a semi-arid grassland under long-term simulation of six different rates of N deposition.

143 Indeed, a molecular dynamics simulation of the CENP-A 601 NCP confirmed the distinct

144 This spurs interest in simulations of (un)binding pathways of TSPO ligands, whi

145 ccessful applications of BMTK to large-scale simulations of a cortical area.

146 Using high-level first-principles simulations of all critical experimental steps, distinct

147 Here we use state-of-the-art numerical simulations of atmospheric transport and meteorological

148 this further we performed molecular dynamic simulations of CD81 with and without cholesterol; this i

149 for direct and indirect effects, we used the simulations of climate change to assess the distribution

150 Molecular dynamics simulations of DOM model compounds carefully selected ba

151 Using numerical simulations of global-scale seismic wave propagation at

152 Simulations of interventions were performed until outcom

153 We present the first 3D fully kinetic simulations of laser driven sheath-based ion acceleratio

154 hroughout the Cryogenian, and highlight that simulations of past oceans should include explicit tidal

155 ucture modelling, Cu(2+) ion docking, and MD simulations of peptide-MBP chimeras corroborated the ext

156 Molecular dynamics simulations of post-powerstroke myosin suggest that dATP

157 unctional theory-molecular dynamics (DFT-MD) simulations of SCN(-) near the neutral alpha-Al(2)O(3)(0

158 arent Forster radius, and we use Monte Carlo simulations of the FRET data to account for the proximit

159 dy demonstrating the feasibility of computer simulations of the heart in understanding the arrhythmic

160 Here, we perform multiple all-atom MD simulations of the homomeric 5-hydroxytryptamine 3A (5-H

161 Model simulations of the remaining 143 circuits that have yet

162 Here we show, by direct numerical simulations of three-dimensional turbulent Rayleigh-Bena

163 ail to provide an evaluation of their use in simulations of water in nanopores.

164 There has been an impetus to accelerate MC simulation on GPUs whereas thread divergence remains a m

165 rmed Gaussian accelerated molecular dynamics simulations on eight BAK1 mod-forms involving phosphoryl

166 Here, we report both experiments and simulations on the dynamic network self-assembly and sub

167 The entropy of the simulation over the iterations is estimated in terms of

168 are analyzed using high resolution numerical simulations over the eastern USA.

169 during the reconstruction of networks and in simulations performed with them.

170 an the direct effects, during the 14-y model simulation period.

171 ative surveillance strategies over a 50-year simulation period.

172 silico structural approach based on docking simulations, pharmacophore modeling and molecular dynami

173 erimental fluid mechanics and verifies it by simulations, potentially paving the way for efficient ex

174 Until recently, ensembles of coupled climate simulations producing temporal dynamics of climate en ro

175 re we combine NMR, crystallography, computer simulations, protein engineering, and functional assays

176 Machine learning-driven, physics-based simulations provide a means to understand how potentiall

177 Molecular dynamics and metadynamics simulations provide useful mechanistic insights into the

178 Molecular dynamics simulations reinforce the experimental findings, showing

179 s at the coarse-grained level, but atomistic simulations remain computationally challenging.

180 Simulation result indicates that HD-based selection algo

181 Comparing simulation results and experimental data, we determine t

182 Simulation results demonstrated how plant physiological

183 Molecular dynamics simulation results indicate high conformational dynamics

184 Simulation results indicate that Cr, as a BCC stabilizin

185 Simulation results indicate that under certain condition

186 lts of the analytic theory are compared with simulation results obtained by the direct simulation Mon

187 quantitative comparison was made between the simulation results obtained using DOCTORS and Monte Carl

188 The combined experiment and simulation results show that when Li atoms are deposited

189 a framework through direct comparison of the simulation results with the results of cryo-electron mic

190 Model simulations reveae metabolic exchanges that sustain the

191 Mean-field analysis and computer simulation reveal rich phase behavior for this simple mo

192 Experiment and simulations reveal how competing interactions can be exp

193 tu Raman spectroscopy and molecular dynamics simulations reveal the synergistic interfacial interacti

194 e, neutron scattering and molecular-dynamics simulations reveal the temperature-dependent morphologic

195 Molecular dynamics simulations revealed that the x-ray spectra are sensitiv

196 Molecular Dynamics (MD) simulations seek to provide atomic-level insights into c

197 s), EPA's Stochastic Human Exposure and Dose Simulation (SHEDS)-Multimedia/Integrated Exposure Uptake

198 The genetic entities in such simulations should not be generic but should be represen

199 Global simulations show that continued loss of large animals al

200 Molecular dynamics simulations show that NO(3) (-) participates in the solv

201 Our simulations show that plectoneme pinning at the mismatch

202 Polymer simulations show that such C-walks are consistent with d

203 Simulations show that the latter's correlated structural

204 Additionally, our simulations show that the third metal ion assists the de

205 Combined experiments and simulations show the excitation of guided modes by the e

206 Finite element method simulations show the potential of this patterning techni

207 Ab initio molecular dynamics simulations show these high conductivities are aided by

208 Pharmacokinetic simulations showed that current weight-based dosing lead

209 Further, the simulations showed that the gSPIM model parameters are i

210 We report data from first-principles simulations showing that the lifetime of the putative re

211 yesian inference procedure through extensive simulations, showing that our approach can deliver accur

212 Building energy simulation shows our dual-mode device, if widely deploye

213 Structural simulation shows that EC1-EC2 interaction also supports

214 luated using a high-fidelity vehicle dynamic simulation software (Autonomie).

215 Atomistic molecular dynamics simulations starting from SAS-6 head domain crystallogra

216 Through extensive simulation studies and analysis of the HUNT study with 6

217 performance of our measures using extensive simulation studies and publicly available datasets in ca

218 Our simulation studies and real data applications demonstrat

219 Extensive simulation studies demonstrate that our proposed test ou

220 (+) binding site and molecular dynamics (MD) simulation studies have supported the idea that this mon

221 Through extensive simulation studies, the analyses of PET-imaging outcomes

222 tively previously in idealized computer flow simulation studies, this study demonstrates its effectiv

223 A simulation study shows that GAKCCA can distinguish a rel

224 Our extensive simulation study shows that the integrative model provid

225 Molecular dynamics simulations suggest that AimB binds MreB at its monomer-

226 Computational simulations suggest that increased temporal precision un

227 Furthermore, molecular dynamics simulations suggest that lipids can favorably assemble i

228 Our simulations suggest that many common vascular dynamics m

229 ings and the accompanying population genetic simulations suggest that molecular adaptation is consist

230 Taken together, the simulations suggest that the worm-like chain model can a

231 Our simulations suggest that with sufficient complementariti

232 Molecular dynamics simulations suggested that SvBAHD05 is a p-coumaroyl coe

233 Numerical simulation suggests a change in membrane potential of -

234 While our model simulations support a surface air temperature response t

235 We show in simulation that DPPM outperforms existing methods in acc

236 In simulations that assigned discontinuation patterns simil

237 We demonstrate through simulations that NExUS outperforms existing network esti

238 Molecular dynamics based folding simulations that rely on knowledge of the native structu

239 Model devegetation simulations, that represent the wide-spread exposure of

240 investigated with steered molecular dynamics simulations the mechanical unfolding of dystrophin's spe

241 During simulations, the constriction did not significantly wide

242 ystallography, and, using molecular dynamics simulations, the dynamics of VCBC have been characterize

243 In the Mid-Pliocene simulations, the higher rates of warming in the northern

244 On the basis of simulations, this approach has been argued to be safe fo

245 onformational states and totaling to 1 ms of simulation time.

246 It has been a long-sought goal of quantum simulation to find answers to outstanding questions in c

247 Here, we use coarse-grain simulation to study three scenarios, all related to the

248 perimental investigations with computational simulation to understand the mechanism of structural for

249 uting means that one cannot expect arbitrary simulations to be sped up by a quantum computer, thus on

250 We used molecular dynamics (MD) simulations to characterize the CheY conformational land

251 We use extensive molecular dynamics simulations to determine three-dimensional (3D) structur

252 le force spectroscopy and molecular dynamics simulations to dissect the behavior of PRC2 on polynucle

253 oach for all-atom steered molecular dynamics simulations to examine specific secondary structures tha

254 We used molecular simulations to reveal the dynamic transition from preloa

255 erformed Born-Oppenheimer molecular dynamics simulations to study the behavior of [Au(CH(3))(2))](-)

256 n, and supporting computational modeling and simulation, to demonstrate that Arabidopsis (Arabidopsis

257 tics, analytical modelling and computational simulation-to understand the diverse gene content of pro

258 The few simulation tools that exist scale poorly to large modern

259 odel of segregation has been shown to have a simulation trace which decreases the entropy of its stat

260 In modeling simulations, tumor cell doubling time, administered anti

261 ns for biologically realistic neural network simulations, until further direct experimental data beco

262 Density functional theory (DFT) simulations unveil the crucial role of the initial rever

263 Computer simulations using a rabbit-cardiomyocyte model demonstra

264 ere, using coarse-grained molecular dynamics simulations validated against atomistic simulations, we

265 The 200 ns simulations, validated by available experimental data, r

266 Discrete event simulation was used to model hypothetical scenarios of T

267 Using a mathematical simulation, we examined 3 screening strategies: Yearly,

268 ansmission electron microscopy and atomistic simulation, we reveal that the cathode-water interfacial

269 infrared spectroscopy and molecular dynamics simulations, we characterize the effects of a physiologi

270 In both the example and simulations, we combine MIME and RIME with inverse proba

271 In these equilibrium simulations, we consistently observe membrane thinning n

272 Using steered molecular dynamics (SMD) simulations, we demonstrate that cbEGF domain calcium bi

273 rements, neutron scattering, and Monte Carlo simulations, we establish HoAgGe as a crystalline (i.e.,

274 Using coarse-grained molecular dynamics simulations, we explore the lipid-protein interaction pr

275 mics simulations validated against atomistic simulations, we explore the molecular mechanism of prote

276 Using computer simulations, we find that hard sphere-like liquids have

277 In our simulations, we found that there is a circadian pattern

278 Using molecular dynamics simulations, we go on to identify unique paralogs in M.

279 By applying molecular dynamics simulations, we have determined the pathways taken by th

280 Through computational simulations, we investigated fluid mixing within the Cor

281 In our simulations, we observed over 70 binding and unbinding e

282 r dynamics and enhanced sampling free-energy simulations, we observed that the carboxyl side chain of

283 y, functional assays, and molecular dynamics simulations, we show how the barrel pore is primed for C

284 Based on finite-element simulations, we show that the application of a minimal g

285 Through experimental studies and computer simulations, we successfully demonstrate that the regula

286 Numerical simulations were carried out to investigate the spectral

287 lectometry (NR), and molecular dynamics (MD) simulations were employed to study the membrane interact

288 Monte Carlo simulations were performed to identify the first local m

289 Molecular dynamics simulations were performed with four conformations of th

290 In the present study, molecular dynamics simulations were used in tandem with in vitro experiment

291 lations, calibrated against explicit solvent simulations, were employed for sampling multiple cycles

292 insight, enabled by microsecond-timescale MD simulations, will allow a careful examination of the reg

293 edicted using docking and molecular dynamics simulation with newly constructed mA(3)AR and hA(3)AR ho

294 metal halides, show us the way to integrate simulation with theory.

295 By combining molecular dynamics simulations with kinetic modeling, we quantify cavitatio

296 rd, with higher agreement under RCP 8.5 than simulations with moderate carbon mitigation (i.e., RCP 4

297 Using simulations with neural network models, we show that con

298 stance and swing matched well with previous simulations with similar methods and estimations from ex

299 istic, coarse-grained, and Brownian dynamics simulations, with thermophoresis, gel electrophoresis, f

300 resolution structures and molecular dynamics simulations, yields a molecular model of the transmembra