ライフサイエンスコーパス: molecular model

1 le with respect to disproportionation in the molecular model.

2 printed at centimeter length scales based on molecular models.

3 lumns using synchrotron-based techniques and molecular modeling.

4 mistry calculations (DFT) and interpreted by molecular modeling.

5 king/mass spectrometry, NMR spectroscopy and molecular modeling.

6 nity (Ki = 15.1 nM), as predicted earlier by molecular modeling.

7 eved by combining crystallographic data with molecular modeling.

8 Nuclear Magnetic Resonance spectroscopy and molecular modeling.

9 RAD51 and DNA are correlated with in silico molecular modeling.

10 protein complexes using crystallography and molecular modeling.

11 imodal retinal imaging, genetic testing, and molecular modeling.

12 g modes to Top1 and TDP1were investigated by molecular modeling.

13 havior was examined spectroscopically and by molecular modeling.

14 (AR) subtypes were studied with binding and molecular modeling.

15 ermore, their mode of binding was studied by molecular modeling.

16 t in the DPV voltammograms, was confirmed by molecular modeling.

17 onfirmed by tubulin polymerization assay and molecular modeling.

18 AMPs using small angle X-ray scattering and molecular modeling.

19 as studied by means of NMR and computational molecular modelling.

20 llosteric binding site confirming results of molecular modelling.

21 igh affinity for cocaine was optimised using molecular modelling.

22 Molecular modelling against the SAXS data suggested that

23 Performed mass spectrometric analysis and molecular modeling allowed us to discover previously unk

24 conformers in solution, which combined with molecular modeling allows the prediction of the bioactiv

25 Using this technique in combination with molecular modeling also allows the role of heparin in de

26 Our molecular modeling analysis further provided a solid bac

27 ystal diffraction, infrared spectroscopy and molecular modelling analysis was used to understand the

28 We provide a molecular model and alternative hypotheses for how the m

29 Multiscale molecular modeling and (31)P-NMR experiments revealed th

30 HLA epitopes are defined by molecular modeling and amino acid comparisons between HL

31 Through molecular modeling and comparative analysis of machines

32 HDAC1, HDAC4, and HDAC8), as rationalized by molecular modeling and docking studies.

33 )acetic acid derivatives (OTIs), designed by molecular modeling and docking, were synthesized.

34 cally, as we demonstrated in hDAT by Rosetta molecular modeling and fine-grained simulations, as well

35 Molecular modeling and ligand docking studies indicated

36 Molecular modeling and molecular dynamics simulations id

37 Here, we used molecular modeling and molecular dynamics simulations, s

38 Molecular modeling and molecular-dynamics simulations de

39 Molecular modeling and mutagenesis of AKR1A1 identified

40 o heparin with nanomolar affinity, and using molecular modeling and mutagenesis, we mapped its hepari

41 Using 3-dimensional molecular modeling and mutational analyses, we identifie

42 Finally, we employed structure-based molecular modeling and receptor mutagenesis to predict h

43 Using molecular modeling and simulations we further show that

44 ARMM36 protein force field is widely used in molecular modeling and simulations.

45 Molecular modeling and site-directed mutagenesis implica

46 Molecular modeling and site-directed mutagenesis of ARH3

47 Through molecular modeling and structural modification, we ident

48 Molecular modeling and structure-activity relationships

49 Molecular modeling and studies on VDRE-transcriptional a

50 Molecular modeling and tryptophan fluorescence spectrosc

51 ing site on tubulin protein was confirmed by molecular modeling and tubulin polymerization assay.

52 A 3D model of MpBgl3 was generated by molecular modeling and used for the evaluation of struct

53 behavioural and motor phenotyping alongside molecular modelling and analysis of binding partners.

54 action of compounds 1-5 was investigated by molecular modelling and by studying in solution their sp

55 obing of the full-length T-box combined with molecular modelling and docking analyses suggest that th

56 Molecular modelling and dynamics simulations as well as

57 novel mouse lines, together with analysis of molecular modelling and interacting proteins, suggest th

58 inity of isoflavones to ERs was evaluated by molecular modelling and isothermal titration calorimetry

59 Molecular modelling and mutagenesis studies indicate tha

60 ancements and challenges facing the field of molecular modelling and simulation regarding the structu

61 se pulldown experiments, immunofluorescence, molecular modeling, and docking experiments to character

62 Here, using site-directed mutagenesis, molecular modeling, and in cell-free and cell-based syst

63 Using X-ray crystallography, molecular modeling, and in vitro binding approaches we d

64 Structural elucidation, molecular modeling, and mutational analysis of BvnE, and

65 e data are consistent with our H/D exchange, molecular modeling, and signaling studies.

66 and middle ear samples, 16S rRNA sequencing, molecular modeling, and statistical analyses including t

67 lar dichroism, diastereoselective synthesis, molecular modeling, and X-ray crystallography, providing

68 ng IM-MS is demonstrated and, in addition, a molecular modeling approach has been developed offering

69 Here, we used molecular modeling approach to design highly selective N

70 Here, we adopt a molecular modeling approach to further investigate this

71 of the materials is taken into account and a molecular modeling approach was used for calculating mol

72 However, molecular modeling approaches usually represent loops us

73 t promising antioxidants were selected using molecular modeling approaches.

74 physical methods, X-ray crystallography, and molecular modeling, as well as using cell biology approa

75 the RNA backbone of C2469, as suggested by a molecular model based on the MM-GBSA approach.

76 Molecular modeling based on the binding site map reveale

77 As predicted by molecular modeling calculations, rotation around the bon

78 solutions of better than 3 A, at which point molecular modeling can be done directly from the density

79 esult shows that a combination of cryoEM and molecular modeling can yield details of the antigen-anti

80 of cellular self-assembly processes is that molecular models cannot capture minutes-long dynamics th

81 pyridinic Fe-N(4) ligation environment, yet, molecular model catalysts generally feature pyrrolic coo

82 Molecular modeling complemented this model by adding the

83 ons to the electron-deficient macrocycle and molecular model compounds is investigated and emissive e

84 We present results of molecular modeling, crosslinking studies, microscale the

85 Ultimately, these molecular models deepen our understanding of proton-depe

86 NMR, SAXS, and molecular modeling demonstrate that LC8 binding to a dis

87 SNARE core complex as revealed in competing molecular models derived from x-ray crystallography.

88 pectroscopic analyses at 900 MHz informed by molecular modeling, DFT calculations, and computational

89 The genetic/molecular model Dictyostelium and mammalian phagocytes s

90 on of NSC622608 with VISTA using STD NMR and molecular modeling enabled the identification of a poten

91 The Toolkit binding data combined with molecular modelling enabled us to deduce the putative co

92 Currently, no molecular model exists for combinatorial GABAAR assembly

93 Molecular modeling experiments suggest that the newly sy

94 PRD1B proteins in isothermal calorimetry and molecular modeling experiments.

95 s from affected individuals, consistent with molecular modeling experiments.

96 We introduce a molecular model explaining how diabetic metabolism posse

97 Using molecular modeling, fluorescence resonance energy transf

98 These data provide a molecular model for a protective mechanism by mucins in

99 rther delineate that these species provide a molecular model for better understanding the reduction o

100 These findings establish the first molecular model for combinatorial GABAAR assembly in viv

101 eta(24-34) WT and hIAPP(19-29) S20G offers a molecular model for cross-seeding between Abeta and hIAP

102 In addition to our molecular model for Dfg5-mediated transglycosylation, we

103 (POV-alkoxide) cluster, which can serve as a molecular model for halogen-doped vanadium oxide (VO(2))

104 Our work establishes a molecular model for how NAC acts as a triage factor to p

105 between two membrane bilayers and provide a molecular model for MDL formation during myelination, wh

106 n a cobalt oxide environment, and provides a molecular model for Mn-doped cobalt oxides.

107 action between actin and CPEB3 and propose a molecular model for the complex structure of CPEB3 and a

108 y published cryo-EM structure, and propose a molecular model for the filament-cap interaction.

109 ring models have been a standard approach in molecular modeling for the last few decades, such as ela

110 This finding provides molecular models for bulk Ag(3) PO(4) , and offers a fre

111 These trinuclear complexes are molecular models for spin exchange interactions in the t

112 e and filament structure and present current molecular models for T4P dynamics, with a particular foc

113 light that while we now have highly detailed molecular models for the core mechanism of D14-SMXL7 sig

114 e thin films) but also because they serve as molecular models for the oxide-aqueous mineral interface

115 ges, the synthesis of well-defined, soluble, molecular models for these materials is challenging.

116 Molecular modeling found that contacts within CD1d and C

117 Recently, a pseudo atomistic molecular model has emerged as a valuable tool to access

118 range of concentrations in mouse islets, and molecular modeling has suggested reduced promiscuity of

119 The molecular model here proposed indicates that the copper(

120 Binding studies and molecular modeling identified interaction sites, whereas

121 Mutations and molecular modelling identified an allosteric binding sit

122 activity in skin cells, in conjunction with molecular modeling, identified RORalpha and RORgamma as

123 We present a detailed molecular model, incorporating these overlapping mechani

124 3 exon 7 fragment revealed by CD spectra and molecular modeling increase the BPDE binding constant to

125 Molecular modeling indicated that all the residues of th

126 Collision cross-section measurements and molecular modeling indicated that BMP2-(PEO-HA)2 exists

127 Microbiological assays coupled with molecular modeling indicated that for a more efficient c

128 Molecular modeling indicated that HIV gp120 mimicked the

129 Molecular modeling indicates that CD16A TM residues F(20

130 Molecular modeling indicates that phosphorylation of S15

131 Molecular modeling indicates that the mutations disrupt

132 nal chemistry activity that can benefit from molecular modeling input.

133 Molecular modeling involves the study of the chemical st

134 The scope of molecular modeling is wide and complex.

135 One such computational method, large-scale molecular modeling, is critical in the preclinical hit a

136 and in vivo systems, together with in silico molecular modeling, it is determined herein that the lon

137 on and subsequent chemistry enabled by these molecular models, (iv) catalytic studies using both soli

138 been investigated by multi-spectroscopic and molecular modeling methods under physiological condition

139 using various biophysical methods, in silico molecular modeling, microbiological and cellular assays,

140 tereoselectivity were explained by extensive molecular modeling (MM) and molecular dynamics (MD) comp

141 ctural analysis via X-ray diffraction (XRD), molecular modeling, molecular simulation, and solid stat

142 Here, we employed molecular modeling, mutagenesis, and patch clamp electro

143 We used molecular modelling, mutagenesis and biochemical analysi

144 Also supported by molecular modeling, neutron diffraction studies indicate

145 Here, we have generated a molecular model of A(3)R in complex with two agonists, t

146 We present the cryo-EM structure and molecular model of assembled porcine clathrin, providing

147 We use a detailed molecular model of DNA that accounts for molecular struc

148 orient cell surface integrins and support a molecular model of integrin activation by cytoskeletal f

149 We generated a dynamic molecular model of mutant GluN2B-containing NMDARs.

150 Using this information, we developed a molecular model of the arrestin-1-enolase-1 complex, whi

151 By combining these structures we built a molecular model of the coat.

152 N-SR2 with truncated integrase, we propose a molecular model of the complex.

153 A longitudinal molecular model of the development and progression of no

154 qqF/PqqG, with a K(D) of 300 nm We created a molecular model of the heterodimer by comparison with th

155 etta molecular modeling suite we generated a molecular model of the KCa3.1 pore and tested the model

156 enabled us to build the first comprehensive molecular model of the S. pombe SPB, resulting in struct

157 and molecular dynamics simulations, yields a molecular model of the transmembrane core signalling uni

158 To explore this topic, we performed molecular modeling of DinB's interactions with the RecA

159 e drug design in this field, highlights from molecular modeling of GPR18 will be provided.

160 Molecular modeling of HIV-1 integrase, together with bio

161 Molecular modeling of IA-2var predicts that the genomic

162 nction with quantitative proteomics data and molecular modeling of membrane transporters to reconcile

163 Indeed, molecular modeling of mutations revealed substantial cha

164 These properties could be accounted for by molecular modeling of NTP/RNAP co-crystal structures.

165 Molecular modeling of selected target compounds bound to

166 Molecular modeling of the altered protein showed that th

167 present work employs mutational analysis and molecular modeling of the binding site for prototypical

168 Third, molecular modeling of the LG2 domain suggests that the V

169 Finally, molecular modeling of the modified triples in PNA-dsRNA

170 Molecular modeling of the recessive c.1633C>T (p.Arg545C

171 Molecular modeling of the resulting Michael adduct sugge

172 n HEK293-T cells expressing human ZnT10 with molecular modeling of ZnT10 cation selectivity, we show

173 Using molecular modelling of the M2 receptor we found that E17

174 Three-dimensional molecular modelling of the protein-DNA interface was con

175 However, molecular modelling of the recent CD36 crystal structure

176 Molecular modelling of the seven SPTAN1 amino acid chang

177 > measurements from HR-HRPF to differentiate molecular models of high accuracy (<3 A backbone RMSD) f

178 Furthermore, molecular models of self-assembly demonstrate the presen

179 computational predictions were used to build molecular models of structural SARS-CoV-2 proteins, whic

180 s are difficult to observe, and well-defined molecular models of such species are highly prone to dec

181 Detailed molecular models of the odorant transduction process are

182 ounds were designed on the basis of previous molecular models of the stereoselective binding of the p

183 fference across aluminosilicates, stochastic molecular models of the various aluminosilicate minerals

184 sly proved in three empirically parametrized molecular models of water, and evidence consistent with

185 4P/ice force field, one of the best existing molecular models of water, and observe that the nucleati

186 culations to investigate computationally two molecular models of water, TIP4P/2005 and TIP4P/Ice, wid

187 teractive graphical interface to the Rosetta molecular modeling package.

188 As also hypothesized on the basis of molecular modeling, PC secretion activity of the mutants

189 Structural molecular modeling predicted a reduced pore size of muta

190 dazine inhibited efflux in P. mirabilis, and molecular modelling predicted both drugs interact strong

191 Furthermore, molecular modeling predicts that isoflurane and propofol

192 e develop and test a protocol in the Rosetta molecular modeling program for designing linkers for Z-l

193 this award article, I will summarize how the molecular modeling program Rosetta is used to design new

194 The NMR results, assisted by molecular modeling protocols, have provided a structural

195 Combining SANS data with molecular modeling provided a first, to our knowledge, s

196 Molecular modelling provided structural basis for the ro

197 Molecular modeling provides important insights into the

198 Combining a PDB analysis with molecular modelling provides a rational explanation, dem

199 of <SASA> data from HR-HRPF to differentiate molecular model quality was found to be comparable to th

200 ning X-ray crystallography with carbohydrate molecular modeling resulted in determining the complete

201 mparative evaluations of the biophysical and molecular modeling results of both compounds showed that

202 Molecular modeling results suggested that this motif is

203 The resulting molecular model revealed an overall structure that resem

204 Studies of NA stability and molecular modeling revealed that 66Y likely stabilized t

205 Finally, molecular modelling revealed that hyper-truncated Asn355

206 Finally, molecular modeling showed that the Thr518Met mutation is

207 Molecular modelling showed that most of SNVs were distal

208 Molecular modelling showed that the active site has an o

209 Molecular modeling/simulation coupled with site-directed

210 Finally, we report the use of molecular modeling simulations to elucidate the phase-ch

211 By molecular modeling, six conserved subsites for glucose b

212 This approach integrates molecular modeling, structural bioinformatics, machine l

213 Molecular modeling studies and biochemical assays were p

214 Molecular modeling studies based on NMR observations hav

215 NMR and molecular modeling studies disclosed the molecular bases

216 p investigation of various spacers guided by molecular modeling studies helped to identify compounds

217 Molecular modeling studies led to identification of a br

218 Molecular modeling studies on prototypic compounds and a

219 Solution-phase (1)H NMR and molecular modeling studies provide compelling evidence f

220 Molecular modeling studies provided new insights into th

221 Molecular modeling studies revealed that a peptide deriv

222 Molecular modeling studies revealed that both compounds

223 The molecular modeling studies revealed that the COX-2 bindi

224 Molecular modeling studies revealed that these bivalent

225 haved as negative allosteric modulators, and molecular modeling studies suggested an extracellular bi

226 ssed in plasma matrices (rat and human), and molecular modeling studies were carried out to better ra

227 ivity relationship of the best inhibitor 13, molecular modeling studies were carried out.

228 Lastly, molecular modeling studies were conducted to define thos

229 Molecular modeling studies were used to predict the 3D s

230 Its behavior was rationalized through a molecular modeling study consisting of a well-tempered m

231 In addition, molecular modeling study demonstrated that A binding sit

232 R) trends identified were substantiated by a molecular modeling study, based on a receptor-driven doc

233 The MOA was further supported by the molecular modeling study.

234 Using a combination of molecular modeling, substituted cysteine accessibility,

235 Using mammalian cells, molecular modeling, substrate-capture assays, and mutage

236 X-ray scattering and molecular modeling suggest TerS adopts an open conformat

237 These findings together with molecular modeling suggest that Rg3 alters the gating of

238 Molecular models suggest that oestrogen and dofetilide b

239 Molecular modeling suggested a number of amino acids in

240 Our molecular modeling suggested that a hydrophobic patch cr

241 ntially expressed membrane glycoproteins and molecular modeling suggested that extended high-mannose

242 Molecular modeling suggests that ML417 interacts with th

243 Molecular modeling suggests that residues of the GGA3-GA

244 Molecular modeling suggests that this blocking activity

245 Molecular modeling suggests that V679A and R695H abrogat

246 Molecular modelling suggests that previously-described m

247 We use the Rosetta Molecular Modeling Suite to recombine protein side chain

248 Using the Rosetta molecular modeling suite we generated a molecular model

249 Using the Rosetta molecular modeling suite, we generated three homology mo

250 Comparative molecular modeling supported the hypothesis that the c.1

251 Molecular modeling supported the requirement for the pro

252 llular domain of EGFR was investigated using molecular modeling, surface plasmon resonance, fluoresce

253 amase inhibitors was obtained using covalent molecular modeling, synthetic chemistry, enzyme kinetics

254 d organism, Stentor was never developed as a molecular model system.

255 monolayers, altogether representing minimal molecular model systems for the adsorption of organotin

256 mass spectrometry, solution scattering, and molecular modeling techniques to elucidate the key struc

257 atterns of peptide binding to HLA, provide a molecular model that explains the unique epidemiology of

258 The results provide the basis for molecular models that account for the observed clamping

259 urface proteins in order to build predictive molecular models that can be used for vaccine design.

260 mation is crucial for constructing realistic molecular models that define how wall mechanics and grow

261 By combining NMR data and molecular modeling, the location of the peptide binding

262 Based on molecular modeling, the novel rare variants particularly

263 Generation of a molecular model to accommodate the photocross-linking co

264 Collectively, we derive a molecular model to explain how Microprocessor recognizes

265 Our results provide a molecular model to explain how the conformational dynami

266 Here, we used molecular modeling to evaluate data derived from FRET as

267 Here, we use molecular modeling to identify mutations in the TCR cons

268 e use structure-guided sequence analysis and molecular modeling to show that this fold is found acros

269 In this work, we performed mutagenesis and molecular modeling to strategically place tags and fluor

270 GABA(A)R/NS binding mode, from their initial molecular modeling to the latest findings.

271 combination of scanning probe microscopy and molecular modelling to demonstrate that inhibitor pairs,

272 The data are integrated with molecular modelling to produce complete and cohesive exp

273 We review current molecular models to explain ribosomopathies and attempt

274 As a case study, here we have employed molecular models to probe the isomerization of azobenzen

275 with mutation analyses allow us to propose a molecular model underlying MHC-I peptide selection by ta

276 In silico molecular modeling using atomic resolution and coarse-gr

277 Experiments together with molecular modeling using NMR chemical shifts suggest tha

278 Molecular modeling using the Escherichia coli ASNS-B str

279 Molecular modeling was used to design a series of four G

280 Finally, molecular modeling was used to suggest why TbSTT3A has a

281 Molecular modeling was used to understand differences in

282 Molecular modelling was able to predict that octenidine

283 Molecular modelling was used to explore the interaction

284 Once the framework structure was known, molecular modelling was used to find the best fitting is

285 Using NMR spectroscopy, mutagenesis, and molecular modeling we structurally characterize the SANT

286 e of amino acid rate variation combined with molecular modeling we were able to identify amino acids

287 sing a combination of solution-state NMR and molecular modeling, we demonstrate that binding to the g

288 By nanomanipulation, imaging, and molecular modeling, we demonstrate that cellulose nanofi

289 Using competitive binding assays and molecular modeling, we established that the T cell recep

290 By combining these structures with molecular modeling, we found that AtPRF3Delta22 NTE has

291 equencing, virus-induced gene silencing, and molecular modeling, we identified the causative mutation

292 surface plasmon resonance spectroscopy, and molecular modeling, we probed distinct IgA1 and IgA2 gly

293 , optical trap-based force spectroscopy, and molecular modeling, we show that S-x(3)-A-x(3)-I does no

294 e-of-the-art characterization techniques and molecular modeling, we show that the coupling of N,N,N-t

295 Guided by molecular modeling, we synthesized and studied the struc

296 d Fluorescence Correlation Spectroscopy) and molecular modelling, we show an interplay of antagonisti

297 ate this interplay in detail by relying on a molecular model, which permits development of a comprehe

298 tein complexes to resolutions sufficient for molecular modeling, while the second, electron cryotomog

299 ules modulating RGGT is limited, we combined molecular modeling with biological assays to ascertain h

300 ge of problems, such as materials design and molecular modelling, with the ultimate limit being a uni