ライフサイエンスコーパス: ab initio

1 egatively-stained ET images, we obtained 120 ab-initio 3D density maps at an intermediate resolution

2 hese cancers are, by definition, mesenchymal ab initio, accumulating evidence suggests that many sarc

3 op conformations, performing better than the ab initio algorithm on which it is based.

4 imate methods can quite accurately calculate ab initio alignment probabilities under biologically mor

5 The ab initio analysis of the hemozoin elementary cell showe

6 We employ ab initio and density functional methods to investigate

7 r Equilibrium (QCE) theory with a variety of ab initio and density functional methods.

8 preferences in seven classes of compounds by ab initio and DFT calculations and rationalize the resul

9 Here we perform the first fully ab initio and high precision 3D quantum study of the bel

10 We used ab initio and probabilistic computational techniques to

11 tural properties of the models obtained from ab initio and reverse Monte Carlo simulations are in goo

12 identified by small angle x-ray scattering, ab initio and rigid body modeling using the known crysta

13 e (IRK) are investigated by a combination of ab initio and semiempirical quantum mechanical and molec

14 Com lies at the integration of complementary ab initio and template-based components.

15 ion-containing systems at the semiempirical, ab initio, and density functional levels of theory are r

16 Using the ab initio anisotropic Eliashberg theory including Coulom

17 Here we develop an informatics-guided ab initio approach to accelerate the design and discover

18 We demonstrate that a fully ab initio approach, relying on the strongly constrained

19 The current ab initio approaches, however, have selectivity issues,

20 tested datasets, and even outperforms those ab initio assemblers on the real dog dataset.

21 We applied ab initio assembly methodology to this data set, yieldin

22 obust method to jointly exploit the power of ab initio atomistic simulation along with the informatio

23 Using ab initio atomistic simulations, we explain this surpris

24 t X-ray spectroscopy and interpreted through ab initio atomistic simulations.

25 resolved photoemission spectroscopy (ARPES), ab initio band-structure, and Eliashberg calculations to

26 Here, we report an ab-initio based computational study of thermal transport

27 phonon transport that can be obtained using ab-initio based Monte Carlo simulations in complex nanos

28 The observations are in agreement with ab-initio-based calculations, which reveal a very narrow

29 thmic core not only reconstructs transcripts ab initio, but also allows the use of the growing annota

30 erturbative formulation that facilitates the ab initio calculation of alignment probabilities under a

31 al formulation will help further advance the ab initio calculation of alignment probabilities under b

32 Here, we theoretically dissect the ab initio calculation of the probability of a given sequ

33 ew femtoseconds duration (by measurement and ab initio calculation) reveals the feasibility of dielec

34 Combined with ab initio calculation, our results show that TaIrTe4 is

35 also energetically favored processes in the ab initio calculation.

36 ion electron microscopy, and also studied by ab-initio calculation.

37 In this paper we predict by means of ab initio calculations a new phase of Bi which is a topo

38 We here identify by ab initio calculations a new type of three-dimensional (

39 This destabilizing effect is supported by ab initio calculations and experimentally by a normalize

40 Ab initio calculations and molecular dynamics simulation

41 that accounts for uncertainties not only in ab initio calculations and thermodynamic models but also

42 ization, physical property measurements, and ab initio calculations are described.

43 aberration-corrected electron microscopy and ab initio calculations are utilized to accurately identi

44 S) measurements with the predictive power of ab initio calculations based on density functional theor

45 Rotational spectroscopy and ab initio calculations confirm that both molecules are l

46 has prevented the use of techniques based on ab initio calculations for high-throughput computational

47 Ab initio calculations further probed the electronic str

48 Ab initio calculations identify a number of materials th

49 Ab initio calculations indicate a weak anisotropy in the

50 Ab initio calculations indicate that this difference ari

51 However, poor scaling often renders direct ab initio calculations intractable for large or complex

52 Here, data from the AFLOW repository for ab initio calculations is combined with Quantitative Mat

53 Ab initio calculations link this substrate-dependent beh

54 ring as a reference geometry, and employing ab initio calculations of energy profiles along lower-sy

55 lying microscopic mechanisms are explored by ab initio calculations of fluorinated and hydrogenated d

56 tal-organic framework CPO-27-Mg (Mg-MOF-74), ab initio calculations of Gibbs free energies of adsorpt

57 In this work, we present ab initio calculations of hot electrons in gallium arsen

58 On the basis of ab initio calculations of oxygen vacancy formation incor

59 Ab initio calculations of spin dynamics demonstrate that

60 ated by combining the NOSE measurements with ab initio calculations of the predicted molecular nonlin

61 Our ab initio calculations on gold nucleation suggest that t

62 ngle-resolved photoemission spectroscopy and ab initio calculations on rare-earth half-Heusler compou

63 distribution function analysis combined with ab initio calculations on the specific hydrated surface

64 We here predict by ab initio calculations phonon-mediated high-T c supercon

65 Ab initio calculations predict toroidal magnetic moments

66 Ab initio calculations provide further insight into the

67 esults of magnetostructural correlations and ab initio calculations reveal that the deciding factor f

68 Ab initio calculations reveal that the increased interla

69 Ab initio calculations reveal that the primary assumptio

70 tion of the Boltzmann transport equation and ab initio calculations shows an excellent agreement with

71 Ab initio calculations suggest that carbon-fluorine bond

72 We predict with ab initio calculations that cooperative polar A cation d

73 ults are confirmed and interpreted utilizing ab initio calculations that have been carried out on a b

74 rface Fermi arcs, in good agreement with our ab initio calculations that have nontrivial topological

75 The process is modelled by ab initio calculations that, without the use of a single

76 In our present work, we have used ab initio calculations to design two new building blocks

77 dark excitons are obtained and compared with ab initio calculations using the GW-BSE approach.

78 The agreement with ab initio calculations validates our experimental time-g

79 Here we demonstrate by using ab initio calculations, nuclear magnetic resonance, and

80 lution of the diffusion equation, as well as ab initio calculations, support our interpretation.

81 Rate coefficients were obtained from ab initio calculations, taking into account a diffusiona

82 t on the experimental evidence, confirmed by ab initio calculations, that sulfur vacancies give rise

83 urements, empirical dynamic simulations, and ab initio calculations, we report structure changes acro

84 time-resolved photoelectron spectroscopy and ab initio calculations, we reveal the existence of a new

85 ublet states, in apparent contradiction with ab initio calculations, which predict a larger reactivit

86 indicated rapid decomposition in oxygen, and ab initio calculations, which revealed an extraordinary

87 re obtained and interpreted with the help of ab initio calculations, which show that both species are

88 he experimental findings can be explained by ab initio calculations, which suggest that a Diels-Alder

89 are several orders of magnitude faster than ab initio calculations.

90 copies, neutron scattering, calorimetry, and ab initio calculations.

91 e explained by an intuitive model, backed by ab initio calculations.

92 gated by using density functional theory and ab initio calculations.

93 series of imines was examined via high-level ab initio calculations.

94 opic data agree extremely well with previous ab initio calculations.

95 racterized by photoelectron spectroscopy and ab initio calculations.

96 racterized by photoelectron spectroscopy and ab initio calculations.

97 ination of X-ray absorption spectroscopy and ab initio calculations.

98 t with experimental data and results of full ab initio calculations.

99 r supported by IR-MS action spectroscopy and ab initio calculations.

100 e subsequent crystallographic anisotropy via ab-initio calculations based on density functional theor

101 lar, using a combination of state-of-the-art ab-initio calculations based on hybrid density functiona

102 ems by means of continuum, tight-binding and ab-initio calculations.

103 using the Boltzmann transport framework and ab-initio calculations.

104 a using multiple experimental techniques and ab-initio calculations.

105 interfaces, in agreement with predictions of ab-initio calculations.

106 ults and proposed model were corroborated by ab initio Car-Parrinello molecular dynamics studies.

107 ata are corroborated by multiconfigurational ab initio CASPT2//CASSCF methodology.

108 lopment of the endosperm in Austrobaileya is ab initio cellular with pronounced cell proliferation.

109 Comparison with ab initio computations supports the assignment of the cl

110 by curly arrows can be directly observed in ab initio computations, as transformations of intrinsic

111 Ab initio computed parameters; association energies, par

112 This insight was derived from ab initio computer simulations, which provide an unbiase

113 ehavior is also discussed in connection with ab initio density functional calculations, where the str

114 The ab initio density functional theoretical studies show th

115 etallic glass (MG) has been studied by using ab initio density functional theory (DFT) calculation wi

116 e this voltage induced Si-Si bond rupture by ab initio density functional theory calculations and mol

117 Tight-binding modelling and ab initio density functional theory calculations lead to

118 Based on ab initio Density Functional Theory calculations, we dis

119 Single-crystal and powder X-ray diffraction, ab initio density functional theory computations, gas so

120 Ab initio density-functional-theory calculations show th

121 Here, we use a combination of ab initio, density functional theory, and activation-str

122 s between previous reliable experimental and ab initio DFT results are identified to occur at two dif

123 in a reduction in computational time versus ab initio DFT, creating such approximations involves sig

124 ed from the protein structure database or by ab initio docking of monomer structures resolved by expe

125 We have developed a fast docking algorithm ab initio domain assembly (AIDA) for assembling multi-do

126 lculation of properties of a liquid using an ab initio electron-correlated theory has long been unthi

127 ransport in nanocrystalline SiGe alloys with ab-initio electron-phonon scattering rates.

128 ctron energy loss spectroscopy combined with ab initio electronic calculations are used to determine

129 Employing ab initio electronic calculations we propose a novel typ

130 Ab initio electronic structure calculations reveal that

131 oelectron spectroscopy and highly correlated ab initio electronic structure calculations, we demonstr

132 In this work, employing ab initio electronic structure calculations, we show tha

133 y (estimated uncertainty +/-1.4 kJ/mol), the ab initio energies become useful benchmarks for assessin

134 Here, we perform ab initio energy optimizations and molecular dynamics si

135 within 0.28 kJ mol(-1) of the corresponding ab initio energy, and 50% of those to within 0.05 kJ mol

136 Here, using the ab initio evolutionary algorithm USPEX and subsequent hi

137 e N-O system at 0 K and up to 500 GPa though ab initio evolutionary simulations.

138 ape of the Li-CO2 binary phase diagram using ab initio evolutionary structure searches revealed that

139 arked with three widely used decoy sets from ab initio folding and comparative modeling simulations.

140 lti-domain protein structures, guided by the ab initio folding potential.

141 Ab initio folding using our predicted contacts as restra

142 This patterning exists ab initio, from the very beginning, and therefore has be

143 mentally and computationally with a modified ab initio G3MP2B3 method.

144 ial map of annotation to generate and modify ab initio gene predictions across the whole genome.

145 pervised training and subsequently generates ab initio gene predictions.

146 We map out an accurate ab initio ground-state potential energy surface of the K

147 cal molecular orbital calculations employing ab initio Hartree-Fock (HF) and density functional theor

148 (PBE+D2, B3LYP+D*, and vdW-D2), whereas the ab initio heats, entropies, and Gibbs free energies of a

149 ic features of crystalline phases calculated ab initio in the AFLOW framework.

150 s (microvascular invasion and/or satellites; ab initio indication) and not wait for the appearance of

151 nge of 4-300 K by combining experiments with ab initio Korring-Kohn-Rostoker coherent-potential-appro

152 later verified by employing the Steady-state Ab-initio Laser Theory (SALT).

153 ductivity kappa of MgSiO3 perovskite (pv) by ab initio lattice dynamics calculations combined with ex

154 Ab initio linear response computations of the dielectric

155 We have developed a quick online service for ab initio loop modeling combining a coarse-grained confo

156 s in an efficient, accurate, and predictive, ab initio manner.

157 Here, by performing ab initio many-body calculations of angle-resolved photo

158 Here, with data from ab initio master equation and kinetic-transport simulati

159 Ab initio metadynamics simulations of the conformational

160 This study presents an extension of the ab initio method miRNAFold, with the aim of improving se

161 tasets, and models generated by our in-house ab initio method.

162 d experiments combined with state-of-the-art ab initio methodology to determine the adiabatic ionizat

163 Following the general paradigm of ab initio methods for low-resolution restoration of solu

164 Modern ab initio methods have rapidly increased our understandi

165 e, cytosine, and adenine stacked dimers with ab initio methods in a wide range of conformations deriv

166 ts that allow them to effectively complement ab initio methods in the analysis of complex molecular s

167 Further mechanistic analysis using ab initio methods shows that the reaction between NO and

168 ysis tools and to open the door to improving ab initio methods themselves with these powerful machine

169 explores the coupling of machine learning to ab initio methods through means both familiar (e.g., the

170 In this work, we use ab initio methods to investigate the gas-phase mechanism

171 ettaAntibody, one of the leading H3-specific ab initio methods, both in accuracy and speed.

172 structure of 1-Dy were investigated through ab initio methods, eliciting significant magnetic axiali

173 elting temperatures has motivated the use of ab initio methods, however, melting is a complex multi-s

174 While this value is well reproduced with ab initio methods, some common DFT approaches perform po

175 potentials coming from experimental data or ab initio methods.

176 fication and physical pressure, coupled with ab-initio methods to estimate exchange energies, have fa

177 A sequence-based ab initio model is first trained on sequence profiles, w

178 However, a genuinely predictive ab initio model of water has eluded scientists.

179 thod IonCom is then developed to combine the ab initio model with multiple threading alignments for f

180 of models of mostly low quality generated by ab initio modeling methods.

181 ent benchmark of the SCAN functional for the ab initio modeling of MnO2 to examine the effect of alka

182 tic experiments, spectroscopic insights, and ab initio modeling, we put forward a mechanistic hypothe

183 Diamond-anvil-cell experiments and ab initio modelling have been used to investigate a poss

184 Ab initio modelling suggests that it has negative stacki

185 With a combination of experiments and ab initio modelling, here we demonstrate an extreme peak

186 Using ab initio modelling, here we show that fast diffusion in

187 m, based on hydrogen bonding as explained by ab initio modelling, opens the door for potential select

188 sm of water electrolysis as revealed through ab initio modelling.

189 To date, complete ab initio models for grain boundary precipitation based

190 Ab initio models of the N-terminal globular regions of t

191 Nanoscale diffraction and ab initio molecular dynamic simulations revealed that af

192 Using ab initio molecular dynamic simulations, we screened the

193 lecular motions of the molecular cages using ab initio molecular dynamics (AIMD) and classical molecu

194 mine atomic diffusion in Al-Sm liquids using ab initio molecular dynamics (AIMD) and determine the di

195 However, ab initio molecular dynamics (AIMD) is finding increased

196 Ab initio molecular dynamics (AIMD) simulations and mole

197 This trend has also been observed through ab initio molecular dynamics (AIMD) simulations at finit

198 tary X-ray diffraction (XRD) experiments and ab initio molecular dynamics (AIMD) simulations.

199 OO(-))(H2SO4), and has also been verified by ab initio molecular dynamics (AIMD) simulations.

200 Ab initio molecular dynamics (AIMD)-informed EXAFS analy

201 studied by high energy x-ray diffraction and ab initio molecular dynamics (MD) simulations.

202 or many studies (for example, large systems, ab initio molecular dynamics and high-throughput searche

203 onic excitation is investigated utilizing an ab initio molecular dynamics method.

204 We perform ab initio molecular dynamics simulation and unveil a sur

205 aman spectra of NaTFSI/DMSO electrolytes and ab initio molecular dynamics simulation reveal the Na(+)

206 Here, we combine ab initio molecular dynamics simulations and fluorescenc

207 Here we examine this problem with ab initio molecular dynamics simulations and propose tha

208 Ab initio molecular dynamics simulations have confirmed

209 The static DFT as well as ab initio molecular dynamics simulations have corroborat

210 Here we present ab initio molecular dynamics simulations of an unprecede

211 well as both classical and Born-Oppenheimer ab initio molecular dynamics simulations of glyoxal solv

212 Ab initio molecular dynamics simulations suggest the for

213 inciples theory, synchrotron investigations, ab initio molecular dynamics simulations, and in situ en

214 a values obtained over the past decade using ab initio molecular dynamics simulations, and we propose

215 , using both static calculations and dynamic ab initio molecular dynamics simulations, are investigat

216 ay and vibrational spectroscopic probes with ab initio molecular dynamics simulations, hydrogen-bondi

217 el, starting with wave functions computed in ab initio molecular dynamics simulations.

218 performed multi-scale shock technique-based ab initio molecular dynamics simulations.

219 ral and dynamical dopant characteristics via ab initio molecular dynamics simulations.

220 d to divalent copper sites are modeled using ab initio molecular dynamics simulations.

221 ansition states, in excellent agreement with ab initio molecular dynamics simulations.

222 nse properties of liquid water calculated by ab initio molecular dynamics using the embedded-fragment

223 am, scanning tunneling microscopy (STM), and ab initio molecular dynamics.

224 through first-principles thermodynamics and ab initio molecular dynamics.

225 n reaction channels of formamide by means of ab initio molecular dynamics.

226 To accomplish this, we apply ab initio molecular metadynamics simulations (AIMmuD) fo

227 idged twisted amides have been studied using ab initio molecular orbital methods.

228 Reactive and ab initio molecular-dynamics simulations show that the c

229 we show that a combination of empirical and ab-initio molecular dynamics calculations can be used to

230 In this contribution, ab-initio molecular-dynamics simulations provide atomic-

231 2) = c-(CH2)2 (4), by CH3I was studied by an ab initio MP2/CBS method, RRKM theory, and kinetic simul

232 tilizing density functional theory (DFT) and ab initio (MP2) methods, which reproduce the experimenta

233 including both density functional theory and ab initio multiconfigurational methods.

234 Density functional theory (DFT) and ab initio multireference methods (CASSCF) have been used

235 retical (density functional theory [DFT] and ab initio orbital-optimized spin-component scaled MP2 [O

236 that dynamical scattering is an obstacle to ab initio phasing by MicroED and suggests that structure

237 MSs) of rapidly heated nitrogen gas using an ab initio potential energy surface (PES).

238 ies are performed on a new full-dimensional, ab initio potential energy surface.

239 et of parameters, our approach results in an ab initio prediction of growth properties over a full di

240 olymorphs marks an important step toward the ab initio prediction of materials synthesis pathways in

241 While the ab initio prediction of the properties of solids and the

242 Despite such progress, ab initio prediction remains a challenging task, especia

243 ificantly increases selectivity in pre-miRNA ab initio prediction, which optimally contributes to adv

244 ripts with coding potential by filtering our ab initio predictions with 50 RNA-seq datasets from dive

245 ependent perturbation theory, we express the ab initio probability as a summation over all alignment-

246 emonstrated that, under some conditions, the ab initio probability of an alignment can be factorized

247 Here we employ a combined approach of ab initio protein modelling and (13)C-direct detection N

248 ontact prediction methods and contact-guided ab initio protein structure prediction methods have high

249 essential to enhance the success rate of the ab initio protein structure prediction.

250 Compared to the classic Rosetta ab initio protocol, RASREC achieves improved sampling, b

251 y B2,5 conformation are rationalized through ab initio QM/MM metadynamics that show how the enzyme su

252 Our proposed mechanism is corroborated via ab initio QM/MM simulations on a specific Pol, the human

253 Here, we develop efficient ab initio-quality neural network potentials and use them

254 We perform fully ab initio quantum calculations and extend the empirical

255 FTIR/smog chamber experiments and ab initio quantum calculations were performed to investi

256 sured spectra are compared to the results of ab initio quantum chemical calculations based on density

257 We further show by correlated ab initio quantum chemical calculations that the obtaine

258 ctra are interpreted through comparison with ab initio quantum chemistry calculations, Franck-Condon

259 experimental results and simulations of the ab initio quantum mechanics molecular dynamics prove tha

260 also highlights the basic requirements from ab initio quantum mechanics/molecular mechanics calculat

261 molecular dynamics simulations validated by ab initio quantum molecular dynamics simulations predict

262 e quantitatively described by parameter-free ab initio quantum Monte Carlo simulations.

263 Here we perform an ab initio quantum study of the near- and below-threshold

264 By contrast, an ab initio quantum transport device simulation better rep

265 X-ray crystallography, NMR spectroscopy, and ab initio quantum-mechanical calculations.

266 An ab initio random structure search reveals all the energe

267 on methods, its structure identified through ab initio random structure searching and confirmed using

268 Therefore, our ab initio results can be reproduced and rationalized by

269 Our ab initio results illustrate that despite being an excep

270 me derived from ligand field analysis of the ab initio results.

271 Furthermore, ab initio shape reconstruction provides insights into th

272 A very good agreement between the ab initio simulated and the measured XAFS spectra demons

273 Here, we present a multiscale framework for ab initio simulation of the electrochemical reduction of

274 and heteroepitaxial growth mechanisms by the Ab-initio Simulation.

275 Ab initio simulations indicate that iodide vacancies are

276 and comprehensive investigation integrating ab initio simulations with thermochemical titrations and

277 man spectroscopy up to megabar pressures and ab initio simulations, how the transformation of ice VII

278 By combining experiments and ab initio simulations, we establish clear relationships

279 (OH)2, using structure search algorithms and ab initio simulations.

280 e optical spectra calculations for FMO using ab initio site energies and excitonic couplings can subs

281 elements usually found in proteins can yield ab initio solutions of macromolecular structures, includ

282 A common ab initio strategy to find miRNAs in genomic data is to

283 We develop an ab initio strategy to understand non-equilibrium Floquet

284 ult demonstrates a new avenue to improve the ab initio structure modeling for cysteine-rich proteins.

285 Recent work has shown that the accuracy of ab initio structure prediction can be significantly impr

286 via combined photoelectron spectroscopy and ab initio studies of the LiAl2 H4(-) cluster that confir

287 We provide a comprehensive ab initio study of the interfacial properties of a serie

288 Here, we demonstrate an ab initio technique to quantify thermodynamic parameters

289 esent a novel method, Sphinx, which combines ab initio techniques with the potential extra structural

290 An ab initio theoretical investigation explained the absolu

291 ffect (KIE) measurements in conjunction with ab initio theoretical methods.

292 Here we develop ab-initio theoretical method for correlated electron mat

293 The good agreement with ab initio theory that includes interactions and decohere

294 Using high-throughput ab initio theory with experiments in an integrated workf

295 Here we show theoretically and with ab initio three-dimensional particle-in-cell simulations

296 model of GBE1-p.Y329S and designed peptides ab initio to stabilize the mutation.

297 crystal structure, have resisted predictive ab-initio treatment.

298 ls were constructed: the first was developed ab initio using a genetic algorithm (GSD-model) to short

299 ers and on periodic structures, relativistic ab initio wave function calculations that incorporate sp

300 searched to find suitable conformations and ab initio, where conformations are generated computation