ライフサイエンスコーパス: computational chemistry

1 gated using infrared action spectroscopy and computational chemistry.

2 ichroism, and EPR spectroscopic methods with computational chemistry.

3 sis with UV-vis and IR detection, and modern computational chemistry.

4 io approaches presents a major challenge for computational chemistry.

5 nered significant attention in synthetic and computational chemistry.

6 fied at two strategic sites, complemented by computational chemistry.

7 ucture of the polymer itself with the aid of computational chemistry.

8 nic compounds of environmental concern using computational chemistry.

9 lations has opened up a promising avenue for computational chemistry.

10 AI has introduced exciting possibilities for computational chemistry.

11 e spectroscopy (NMR), mass spectroscopy, and computational chemistry.

12 heir hydrolysis) by bottom-up proteomics and computational chemistry.

13 eoretical concepts in both generative AI and computational chemistry.

14 onor-pai-acceptor cyclobutene derivatives by computational chemistry.

15 ning representations, model training, and in computational chemistry.

16 ination of X-ray absorption spectroscopy and computational chemistry.

17 and [Ni-Fe](+) (M = Ni) was investigated by computational chemistry.

18 ch experiments have been used in tandem with computational chemistry.

19 py, laser-induced dissociation kinetics, and computational chemistry.

20 ng an increasingly important role in applied computational chemistry.

21 alpha-d-glucopyranosyl triflate, by means of computational chemistry.

22 t regions, was compared to that predicted by computational chemistry.

23 ed photodissociation (IRPD) spectroscopy and computational chemistry.

24 infrared photodissociation spectroscopy and computational chemistry.

25 heir hydrolysis) by bottom-up proteomics and computational chemistry.

26 NN, SVM, RF, ExtraTrees, Bagging and GP) and computational chemistry.

27 RPD) spectroscopy and kinetics as well as by computational chemistry.

28 e effects (KIEs), substrate specificity, and computational chemistry.

29 trazole, and 2H-tetrazole, using theoretical computational chemistry.

30 Theoretical models together with efficient computational chemistry algorithms and parallel computer

31 Computational chemistry analysis indicated that the prop

32 of their preferred solution conformations by computational chemistry and (1)H NMR (3)J(H,H) coupling

33 Recent developments in computational chemistry and biology have come together i

34 ion pathways is a long-standing challenge in computational chemistry and biology.

35 o protein active sites is a key objective of computational chemistry and biology.

36 This presents a unique opportunity for computational chemistry and biomolecular simulation tech

37 unusual "mechanistic switch" is probed with computational chemistry and competition experiments.

38 ging together advances from diverse areas of computational chemistry and computer science have enable

39 the development of workflows that integrate computational chemistry and data science tools with high

40 cy and reliability as established methods of computational chemistry and electronic structure theory.

41 We report here the combined use of computational chemistry and low-temperature NMR spectros

42 ed reactions that combines expert knowledge, computational chemistry and machine learning.

43 has therefore been of great interest to the computational chemistry and medicinal chemistry communit

44 Advances in the fields of computational chemistry and molecular toxicology in rece

45 Using computational chemistry and NMR spectroscopy, we identif

46 The dyes are studied via computational chemistry and optical spectroscopy both in

47 Microbial reaction pathways combined with computational chemistry and pertinent literature finding

48 ble biological activities were verified with computational chemistry and quantum mechanics by molecul

49 imer approximation is the keystone of modern computational chemistry and there is wide interest in un

50 A successful combination of computational chemistry and total synthesis was explored

51 Computational chemistry and X-ray crystallographic analy

52 tic methodology, biocatalysis, biosynthesis, computational chemistry, and drug discovery with complex

53 This study combines in situ spectroscopy, computational chemistry, and organic chemistry technique

54 second stimulated Raman spectroscopy (FSRS), computational chemistry, and site-selective isotope labe

55 torial chemistry, high-throughput screening, computational chemistry, and traditional medicinal chemi

56 Our findings demonstrate an empirical computational chemistry approach for improving protein-p

57 bined UV-photoelectron spectroscopy (UV-PES)/computational chemistry approach.

58 escription determined by the combined UV-PES/computational chemistry approach.

59 bined UV-photoelectron spectroscopy (UV-PES)/computational chemistry approach.

60 d and discussed at a molecular level via the computational chemistry approach.

61 these interactions are excellent targets for computational chemistry approaches to in silico modeling

62 In this article, we present novel computational chemistry approaches, encompassing free en

63 Taken together, our results, based on computational chemistry approaches, provide valuable ins

64 catalytic C-H functionalization and applied computational chemistry are identified.

65 estimate radiative efficiency (RE) based on computational chemistry are useful where no measured IR

66 s highlight the emergence of theoretical and computational chemistry as a tool for discovery, in addi

67 Here, computational chemistry at the M06-2X/6-31+G(d,p) level

68 In addition, computational chemistry, basicity parameters, and additi

69 ich are among the most difficult problems in computational chemistry because they involve strong coup

70 vement of proteins, including antibodies, by computational chemistry broadly relies on physics-based

71 s of machine learning models in the field of computational chemistry by considering selected studies

72 Correction for 'Understanding MAOS through computational chemistry' by P.

73 Strong support is further derived from computational chemistry calculations and Community Multi

74 QM descriptors often requires CPU-intensive computational chemistry calculations.

75 This study demonstrates how computational chemistry can be used as a tool to rationa

76 Results of photolysis reactions and computational chemistry complementing the FVP results wi

77 of backgrounds from experimental chemistry, computational chemistry, computer science, engineering a

78 This includes (i) computational chemistry considerations such as how funct

79 Computational chemistry deals with the first-principles

80 ilizing ion-molecule reactions, supported by computational chemistry, demonstrate that the reaction o

81 pproach that combines multiple techniques of computational chemistry [e.g., long-microsecond-range, a

82 Here, we demonstrate how high-throughput computational chemistry enables the elucidation of react

83 rimental ones and thus show the potential of computational chemistry for predicting and rationalizing

84 ovel Fenton-like reagents and sheds light on computational chemistry for these systems.

85 g complex sampling tasks in the key areas of computational chemistry: ground state, thermal state pro

86 Over the past several years, many computational chemistry groups within large pharmaceutic

87 Modern computational chemistry has provided information not pre

88 Third, progress in computational chemistry has yielded new insights that al

89 Recent developments in experimental and computational chemistry have identified a rapidly growin

90 gas-phase ion spectroscopy, and advances in computational chemistry have led to a revolution in mass

91 ting kinetic isotope effects and advances in computational chemistry have provided an experimental ro

92 Innovations in biological data and computational chemistry have spurred a shift from trial-

93 ces in genome analysis, network biology, and computational chemistry have the potential to revolution

94 X-ray crystallography, and first-principles computational chemistry-holds significant promise for me

95 t, promise, and limitations of "traditional" computational chemistry (i.e., force field, semiempirica

96 An overview is given on the diverse uses of computational chemistry in drug discovery.

97 is review provides an overview of the use of Computational Chemistry in MAOS to provide a theoretical

98 sociation (IRPD) kinetics, spectroscopy, and computational chemistry in order to gain insights into h

99 trate analogue was optimized using ab initio computational chemistry in the presence of side-chain re

100 ion for nonexpert users with basic skills in computational chemistry (including HOSE, CASCADE, ANN-PR

101 As the accuracy of computational chemistry increases, and the advent of mor

102 Computational chemistry indicates that three of these wa

103 One of the largest challenges of computational chemistry is calculation of accurate free

104 One aspirational goal of computational chemistry is to predict potent and drug-li

105 Conventional machine-learning (ML) models in computational chemistry learn to directly predict molecu

106 Despite recent advances in analytical and computational chemistry, lipid identification remains a

107 The mechanism is elucidated by computational chemistry, mass-spectrometric studies, and

108 te a popular tool with thousands of users in computational chemistry, materials science, and structur

109 In such situations, computational chemistry may play an important role.

110 medicinal chemistry, molecular biology, and computational chemistry merging the structural requireme

111 re have evolved, so have the theoretical and computational chemistry methods and algorithms.

112 It is shown that computational chemistry methods can be used to fill the

113 polymers and polyphenols were studied using computational chemistry methods demonstrating a direct c

114 aining of artificial intelligence models and computational chemistry methods development.

115 Here, we describe the use of computational chemistry methods to calculate optimized s

116 infrared photodissociation spectroscopy and computational chemistry methods to investigate the inter

117 Here, we use advanced computational chemistry methods to reveal the complex st

118 ion between them, multispectral analysis and computational chemistry methods were employed.

119 In addition, computational chemistry methods were successfully applie

120 High-throughput experimentation and computational chemistry methods were used in this endeav

121 ntal trends qualitatively using contemporary computational chemistry methods, quantitative accuracy o

122 By using medicinal and computational chemistry methods, the structure-activity

123 Using computational chemistry methods, we show that the hydrog

124 her complementary chemical, biophysical, and computational chemistry methods.

125 raction energy calculations obtained through computational chemistry methods.

126 ntal diffraction data as well as to validate computational chemistry methods.

127 elop a new framework, SPARKLE, that combines computational chemistry, molecular generation, and machi

128 Thus this emerging structural, solution, and computational chemistry of actinide POMs warrants compar

129 Computational chemistry, organic synthesis, and in vitro

130 Computational chemistry predicts that atomic motions on

131 Computational chemistry provides a versatile toolbox for

132 Computational chemistry provides powerful tools for narr

133 Computational chemistry research into reaction intermedi

134 oarse-grained dynamics with oxDNA, and other computational chemistry simulation approaches.

135 ed due to the necessity to integrate various computational-chemistry software (not necessarily compat

136 We underline, from a computational chemistry standpoint, the relationships am

137 Herein, a computational chemistry strategy is developed employing

138 This demonstration is valuable to both computational chemistry students and researchers interes

139 other charge-transfer complexes and through computational chemistry studies.

140 A computational chemistry study has been performed on a se

141 chemistry for 3D structure elucidation with computational chemistry support.

142 reliability of values of RE calculated using computational chemistry techniques for 235 chemical subs

143 tem in L1210 leukemia cells, we have applied computational chemistry techniques to the study of relat

144 n discuss advances in structural biology and computational chemistry that have led to successful rati

145 Using methods of computational chemistry the emission maxima were reprodu

146 organic electrode materials, and the use of computational chemistry to design and study new material

147 ration, isothermal titration calorimetry and computational chemistry to elucidate interactions of EGC

148 terized using photoelectron spectroscopy and computational chemistry to have ladderlike structures te

149 Herein we have used computational chemistry to identify and define for the f

150 eriment and to highlight the contribution of computational chemistry to our understanding of catalyti

151 The application of computational chemistry to the development of new imprin

152 covers the state-of-the-art applications of computational chemistry to understand and rationalize th

153 with and without embedded peptides, and used computational chemistry to understand the observed charg

154 frared (IR) spectroscopy in combination with computational chemistry to unravel the structures of fra

155 gnetic resonance, X-ray crystallography, and computational chemistry-to interrogate a carbanionic/qui

156 ione with MIFs was explored with the help of computational chemistry tools and a biological knowledge

157 hardness and softness were calculated using computational chemistry tools.

158 hanistic studies using both experimental and computational chemistry uncover the underlying reasons f

159 Computational chemistry was used to assess the structure

160 Computational chemistry was used to model the structure

161 Computational chemistry was used to rationalize the ster

162 Using novel advances in computational chemistry, we demonstrate that the set of

163 Here, with the help of computational chemistry, we present the first quantitati

164 Using photoelectron imaging and computational chemistry, we show that photoexcitation by

165 Using computational chemistry, we show that the lowest energy

166 NMR (DNP-SENS), Mossbauer spectroscopy, and computational chemistry were combined to obtain structur

167 Kinetic isotope effects (KIEs) and computational chemistry were used to identify the transi

168 Each ligand was assessed using accurate computational chemistry, which was used to compute the t

169 Here, we show that by combining computational chemistry with pair distribution function

170 Ultimately, the coupling of computational chemistry with this (13)C NMR-based method