ライフサイエンスコーパス: semiempirical

1 This work develops a semiempirical 1D numerical model with average measured [

2 gely reconciles previous differences between semiempirical 21st century GSL projections and the proce

3 udies of metal ion-containing systems at the semiempirical, ab initio, and density functional levels

4 ons were performed with molecular mechanics, semiempirical, ab initio, and density functional methods

5 We have developed a semiempirical algorithm called Family Values (FamVal), w

6 ated closely by geometry optimization in the semiempirical AM1 approximation.

7 Semiempirical AM1 calculations using singles excitation

8 )C NMR spectroscopy and further evaluated by semiempirical AM1 calculations.

9 cies are in agreement with those from scaled semiempirical AM1 calculations.

10 , including molecular mechanics (MMFF94) and semiempirical AM1 geometry optimizations, yielded result

11 ith the QM region of the system described at semiempirical AM1 level and by DFT within the M06-2X fun

12 Semiempirical AM1 molecular orbital calculations on the

13 ules included in this study was optimized by semiempirical AM1 quantum mechanical calculations and su

14 t, subpolarity), computed from the optimized semiempirical AM1, MNDO, and PM3 solute geometries, were

15 (QM/MM) potential with a recently developed semiempirical AM1/d-PhoT model for phosphoryl transfer r

16 ls, with the QM subset of atoms described at semiempirical (AM1) and DFT (M06-2X) level.

17 Theoretical calculations at semiempirical (AM1) and single point B3LYP/6-31G(d) leve

18 Molecular mechanics (Amber) and semiempirical (AM1) calculations suggested similar confo

19 Semiempirical (AM1) calculations support that the helica

20 rin and benzoquinone groups as calculated by semiempirical (AM1) molecular orbital calculations.

21 An approximate semiempirical analysis of the concentration dependence o

22 d using relations obtained from the proposed semiempirical analysis.

23 Semiempirical and ab initio calculations on the model co

24 of the anomeric equilibrium in glucose using semiempirical and ab initio methods yields values that c

25 died the properties of flavonoid morin using semiempirical and density functional theory (DFT) method

26 With the aid of semiempirical and DFT computational studies, the factors

27 es a strategy which combines experiment with semiempirical and DFT computations.

28 has been explored comparatively by means of semiempirical and first-principles density functional me

29 braries, OrbNet-Equi outperforms traditional semiempirical and machine learning-based methods on comp

30 Using both Zerner's INDO semiempirical and TD-DFT calculations, this spectroscopi

31 computational chemistry (i.e., force field, semiempirical, and density functional theory methods) as

32 ionic acid, using density functional theory, semiempirical, and molecular mechanics methods.

33 rs before they are made, we have developed a semiempirical approach to improve the predictive reliabi

34 calculations, affording a simple yet robust semiempirical approach.

35 the Van Deemter and the Knox equations, are semiempirical, approximate equations that provide appare

36 lamine antimalarials was performed using the semiempirical Austin model 1 (AM1) quantum chemical meth

37 Density-functional and semiempirical calculations (M06, M06L, and PM6) on inter

38 Time-dependent density functional theory and semiempirical calculations confirmed that the CD signals

39 del based on experimental results as well as semiempirical calculations is proposed.

40 d differences in potency are rationalized by semiempirical calculations of intramolecular H-bonds.

41 Semiempirical calculations of the transannular Diels-Ald

42 ults from density-functional theoretical and semiempirical calculations on leinamycin 1 and model sys

43 However, force field and semiempirical calculations on the energy difference betw

44 Semiempirical calculations revealed comparatively larger

45 However, semiempirical calculations revealed that ligand binding

46 Semiempirical calculations suggest strongly that the mol

47 These results along with semiempirical calculations suggest that a small dihedral

48 sed a combination of molecular mechanics and semiempirical calculations together with a simple electr

49 A series of photophysical measurements and semiempirical calculations were carried out with 1,4-bis

50 nt, confirming the results obtained from the semiempirical calculations.

51 of the experimental ECD spectra with DFT and semiempirical calculations.

52 solution is predicted using theoretical and semiempirical calculations.

53 aryl nitrile anions allow us to construct a semiempirical calibration curve between the changes in t

54 Semiempirical CD calculations support the idea that the

55 Ground-state semiempirical charge distributions are obtained by using

56 We show how a version of the semiempirical charge equilibration method suitable for p

57 incorporating pH effects into empirical and semiempirical chemical shift predictors.

58 ansition energies E(T)(30) of B(30), (b) the semiempirical comparison of the experimental and McRae c

59 Density functional theory and semiempirical configuration-interaction calculations on

60 ts and our own research, we have developed a semiempirical correlation of the binding strength of sur

61 resonance (EPR) method, which is based on a semiempirical correlation.

62 e of 18,000 materials have been relaxed with semiempirical electronic structure methods and character

63 ulations; both density functional theory and semiempirical electronic structure methods were used to

64 nergy hydrogen disposition, as determined by semiempirical energy calculations, shows only one active

65 ld be modeled reasonably well using a simple semiempirical equation considering equal contributions f

66 emented by DFT computations that support the semiempirical equation used to compute spin densities on

67 1) was very similar to computed values using semiempirical estimates (DeltaCp = -106 to -193 cal mol-

68 ns based on the thermodynamic data and these semiempirical estimates indicated that the binding event

69 Furthermore, experiment and semiempirical estimates suggest that a large negative De

70 From the semiempirical expression for strain rate vs. shear stres

71 Additionally, it allows for semiempirical extraction of the H-bonding contribution t

72 rophobic interaction may be represented by a semiempirical force field.

73 comparison with results from experiments and semiempirical force fields shows that SCAN-ML provides a

74 e strongly correlated with volatility, and a semiempirical formula between glass transition temperatu

75 r acceptor A and donor D) and expressed by a semiempirical formula relating the quenching constant, k

76 This allows for the derivation of a semiempirical formula, applicable to models, to predict

77 A semiempirical free energy analysis following the approac

78 To support this premise, we report a semiempirical free energy analysis that can predict the

79 PM3 semiempirical geometry optimizations suggest a significa

80 evel quantum database for development of new semiempirical Hamiltonian models for biological reaction

81 g hybrid QM/MM calculations with a d-orbital semiempirical Hamiltonian.

82 itative level, density functional theory and semiempirical INDO/S-CI calculations have been performed

83 ion with density functional theory (DFT) and semiempirical INDO/S-CI calculations to generate an expe

84 Significantly, semiempirical INDO/S-CI computations reveal that the rho

85 theory and time-dependent Hartree-Fock), and semiempirical (INDO/S configuration interaction) methods

86 terfaces has so far been based on the use of semiempirical interatomic potentials.

87 ental data were utilized in conjunction with semiempirical intermediate neglect of differential overl

88 ntal data have been used in conjunction with semiempirical intermediate neglect of differential overl

89 ition between an a priori ground state and a semiempirical ionic state, which can be generally applie

90 -Devonshire phenomenological theory, and the semiempirical Kay-Dunn scaling law for ferroelectric coe

91 ctions were investigated using comprehensive semiempirical kinetic simulation models.

92 mation can be quantitatively reproduced by a semiempirical kinetics model supported by insights from

93 l products, and may be predicted by a simple semiempirical method (AM1).

94 and of each indene were performed using the semiempirical method AM1.

95 sawa's corner flapping technique and the PM3 semiempirical method identifies eight unique and low-ene

96 This relationship provides a simple semiempirical method to determine drug sensitivity for p

97 cuss the complexities and limitations of the semiempirical method used to arrive at these conclusions

98 on of absorption energies, using the ZINDO/S semiempirical method, for a statistically relevant numbe

99 ition energies were calculated by the INDO/S semiempirical method.

100 , and FT-IR), mass spectrometry, and the PM5 semiempirical method.

101 A conformational study combining semiempirical methods and density functional theory has

102 Contrarily, semiempirical methods and empirical force fields require

103 lation of extensive conformer ensembles with semiempirical methods and refinement through density fun

104 ional potentials of 1 and 3 were analyzed by semiempirical methods and the crystal packing of 1 was a

105 Good agreement between the two semiempirical methods is found regarding energy transfer

106 models or QM/MM MD simulations using cheaper semiempirical methods show up to ten times higher deviat

107 of the anilinopyrimidines were determined by semiempirical methods, and X-ray and variable-temperatur

108 nd mass spectrometry (ESI-MS) as well as PM5 semiempirical methods.

109 We introduce a semiempirical microscopic model of SCO materials combini

110 The optimized geometry as determined from semiempirical MNDO calculations shows that the phenyl gr

111 The optimized geometry as determined from semiempirical MNDO calculations shows that the phenylqui

112 The optimized geometry as determined from semiempirical MNDO calculations shows that the two quino

113 d accurately (R(2) = 0.98) with an optimized semiempirical model based on our recent work.

114 A semiempirical model calibrated against the GSL reconstru

115 The new semiempirical model largely reconciles previous differen

116 coli proteoforms (R(2) = 0.98) with a simple semiempirical model, which utilizes the number of charge

117 Using an extended semiempirical modeling approach, we show that these sea-

118 antitative epidemiology: (a) theoretical and semiempirical modeling of the temporal, spatial, and spa

119 dent: the median half-life, as determined by semiempirical modeling, of labeled CD4 cells in 6 patien

120 olation" approach generalizes earlier global semiempirical models and may therefore lead to a better

121 dy, for the first time, we evaluated various semiempirical models for predicting proteoforms' electro

122 Statistical and semiempirical models have long been used to provide seas

123 ough experiment, giving rise to a variety of semiempirical models that account for the Rayleigh-Taylo

124 tudy of glass formation is largely framed by semiempirical models that emphasize the importance of pr

125 The simulation data are fit to semiempirical models.

126 times higher than that predicted by standard semiempirical models.

127 ilocal density functional approximations, or semiempirical molecular orbital (MO) theories do not acc

128 The experimental results, together with semiempirical molecular orbital calculations (PM3/SMD),

129 Medicinal chemistry optimization, guided by semiempirical molecular orbital calculations, identified

130 bstraction is conventionally measured by AM1 semiempirical molecular orbital calculations.

131 iants for the computation of Delta(f)H using semiempirical molecular orbital methods of HyperChem: AM

132 We use semiempirical molecular orbital theory (MOZYME) to optim

133 Specifically, the Austin method of semiempirical molecular orbital theory is utilized to es

134 receptor has been synthesized and studied by semiempirical molecular orbital theory.

135 74, and 77) has allowed us to find the best semiempirical molecular-orbital methods for several of t

136 In this investigation, semiempirical NMR chemical shift prediction methods are

137 he geometry-dependent potential energy using semiempirical nonbonded potential functions.

138 of detected compounds were confirmed by the semiempirical Offord model (effective mobility linearly

139 This mechanism is verified by semiempirical OM2/MRCI surface-hopping dynamics simulati

140 ulations and free energy calculations at the semiempirical OM3/CHARMM level employ the same QM/MM par

141 rs of this dianion were calculated for their semiempirical optimized geometries (PM3).

142 arges on amides and sulfonates obtained from semiempirical or ab initio calculations reproduced the e

143 avorable structures has been examined by the semiempirical Pariser-Parr-Pople method and some also by

144 ron coupling parameters calculated using the semiempirical pathway method amounts to an average of ab

145 ization of each of the four conformers using semiempirical PM3 and ab initio (HF/6-31G) methods allow

146 ation about conserved amino acids to perform semiempirical PM3 calculations followed by high-level de

147 ng reactions are interpreted with the aid of semiempirical PM3 calculations of reaction barriers.

148 Semiempirical PM3 calculations predict compounds 1, 2, a

149 Semiempirical PM3 calculations reveal an almost planar g

150 arrangements of reactive functionalities for semiempirical PM3 calculations.

151 otential surface (EPS) calculations with the semiempirical PM3 method were performed.

152 The semiempirical PM3 method, calibrated against ab initio H

153 several excitation energies at 50 K using a semiempirical PM3 potential surface.

154 Semiempirical (PM3), ab initio (HF/6-31+G(d) and MP2/6-3

155 Semiempirical (PM3), ab initio Hartree-Fock (HF/STO-3G),

156 ogy with Density Functional Theory (DFT) and semiempirical PM6 (DFT:PM6) is used to acquire thermodyn

157 spectrometry, and molecular modeling at the semiempirical PM6 and DFT (B3LYP/6-31G**) levels.

158 It has been shown that fast semiempirical PM6 method can mimic results obtained by m

159 Results show that the fast, semiempirical PM6 method fairly mimics more accurate, th

160 knowledge of the template backbone and on a semiempirical potential energy function.

161 tional frequencies on an ab initio corrected semiempirical potential energy surface show remarkable a

162 ofiles for this peptide, we developed a new, semiempirical procedure based on the calculated function

163 een tested by computer simulations using the semiempirical protein dipoles Langevin dipoles (PDLD/S)

164 QM methods have been employed, ranging from semiempirical QM calculations, via density-functional th

165 utational speed of the approximate low-level semiempirical QM methods for the neutral, closed-shell s

166 An optimized semiempirical QM model is produced, which results in the

167 rough this water network is shown by ~0.1-us semiempirical QM/MM free energy simulations to occur thr

168 alculations with computational efficiency of semiempirical QM/MM potentials for free energy simulatio

169 he process involves (i) the use of a coupled semiempirical quantum and classical molecular mechanics

170 e of CR bound to amyloid can be explained by semiempirical quantum calculations that support the exis

171 se experimental observations are provided by semiempirical quantum chemistry calculations that compar

172 ctions and transition states computed at the semiempirical quantum chemistry level and approximately

173 RD supports computations with ab initio and semiempirical quantum chemistry programs.

174 Semiempirical quantum mechanical analysis confirmed diff

175 vestigated by a combination of ab initio and semiempirical quantum mechanical and molecular mechanica

176 onal workflow (IRdentify) consists of a fast semiempirical quantum mechanical method for initial IR s

177 a rigorously calibrated, molecular mechanics/semiempirical quantum mechanical protocol for developing

178 vent, respectively; (ii) the optimization of semiempirical quantum mechanics (QM) parameters to produ

179 Here we take the structure of semiempirical quantum mechanics (SEQM) methods to constr

180 N-(4-sulfamylbenzoyl)benzylamine (SBB) using semiempirical quantum mechanics based methods.

181 Semiempirical quantum mechanics calculations suggest tha

182 In this study we use semiempirical quantum mechanics to design a scoring func

183 Bo model combines density functional theory, semiempirical quantum mechanics, cheminformatics, linear

184 l computational methods (Molecular Dynamics, Semiempirical Quantum Mechanics, Time-Dependent Density

185 the bulk of the solvent-protein matrix and a semiempirical quantum-mechanical treatment for atoms nea

186 amical information, and (b) quantum methods (semiempirical, quantum mechanics/molecular mechanics, an

187 In this model, we have incorporated a semiempirical relation to capture dispersion phenomenon

188 determining a size cutoff for separation, a semiempirical relationship describing how channel geomet

189 to which the ADs of commonly used QSPRs and semiempirical relationships cover seven partitioning and

190 ure-property relationships (QSPRs) and other semiempirical relationships.

191 ing density functional theory (DFT) with the semiempirical relativistic force field (RFF) method of K

192 Semiempirical (SE) methods can be derived from either Ha

193 ecular geometry, and many previous ad hoc or semiempirical spectral-structure assignments could be ve

194 nking number, DeltaLk, we present a rigorous semiempirical statistical mechanical analysis that inclu

195 ined with ab initio methods rather than with semiempirical techniques.

196 I band constituents are interpreted using a semiempirical transition dipole coupling model.

197 rd potential sweeps (companion paper 1), the semiempirical treatment here, while less accurate, is of

198 This work reports on a semiempirical treatment that allows one to rationalize a

199 own to represent an improvement over earlier semiempirical treatments.

200 el of the flow in the ocean spray based on a semiempirical turbulence theory and demonstrate that the

201 Density functional theory (DFT) and semiempirical UHF natural orbital configuration interact

202 nt particularly benefits from the use of the semiempirical ZINDO method.