ライフサイエンスコーパス: semiempirical

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

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

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

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

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

6 Semiempirical AM1 calculations using singles excitation

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

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

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

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

11 Semiempirical AM1 molecular orbital calculations on the

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

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

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

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

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

17 Semiempirical (AM1) calculations support that the helica

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

19 An approximate semiempirical analysis of the concentration dependence o

20 d using relations obtained from the proposed semiempirical analysis.

21 Semiempirical and ab initio calculations on the model co

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

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

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

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

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

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

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

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

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

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

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

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

34 Semiempirical calculations of the transannular Diels-Ald

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

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

37 Semiempirical calculations revealed comparatively larger

38 However, semiempirical calculations revealed that ligand binding

39 Semiempirical calculations suggest strongly that the mol

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

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

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

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

44 solution is predicted using theoretical and semiempirical calculations.

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

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

47 Semiempirical CD calculations support the idea that the

48 Ground-state semiempirical charge distributions are obtained by using

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

50 Density functional theory and semiempirical configuration-interaction calculations on

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

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

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

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

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

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

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

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

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

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

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

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

63 PM3 semiempirical geometry optimizations suggest a significa

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

88 A semiempirical model calibrated against the GSL reconstru

89 The new semiempirical model largely reconciles previous differen

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

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

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

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

94 The simulation data are fit to semiempirical models.

95 times higher than that predicted by standard semiempirical models.

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

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

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

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

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

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

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

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

104 74, and 77) has allowed us to find the best semiempirical molecular-orbital methods for several of t

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

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

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

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

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

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

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

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

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

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

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

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

117 Semiempirical PM3 calculations predict compounds 1, 2, a

118 Semiempirical PM3 calculations reveal an almost planar g

119 arrangements of reactive functionalities for semiempirical PM3 calculations.

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

121 The semiempirical PM3 method, calibrated against ab initio H

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

140 Semiempirical quantum mechanical analysis confirmed diff

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

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

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

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

145 Semiempirical quantum mechanics calculations suggest tha

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

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

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

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

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

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

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

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

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

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

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

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

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

159 own to represent an improvement over earlier semiempirical treatments.

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

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

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