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1975 11
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1978 10
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2000 114
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2002 135
2003 163
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2005 208
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2007 329
2008 1222
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2011 2007
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16,206 results

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Page 1
Backbone Dihedral Angle Prediction.
Zimmermann O. Zimmermann O. Methods Mol Biol. 2017;1484:65-82. doi: 10.1007/978-1-4939-6406-2_7. Methods Mol Biol. 2017. PMID: 27787821
The evolution of dihedral angle prediction methods is closely linked to advancements in machine learning and other relevant technologies. ...This performance opens interesting perspectives for the application of dihedral angle prediction in the comparison, predictio …
The evolution of dihedral angle prediction methods is closely linked to advancements in machine learning and other relevant technolog …
2-Chloro-N-(2-chloro-benzo-yl)-N-(2-ethyl-4-oxo-3,4-di-hydro-quinazolin-3-yl)benzamide.
Bakare O, Thompson C, Brandy Y, Butcher RJ. Bakare O, et al. Acta Crystallogr Sect E Struct Rep Online. 2014 Mar 29;70(Pt 4):o503-4. doi: 10.1107/S1600536814006035. eCollection 2014 Apr 1. Acta Crystallogr Sect E Struct Rep Online. 2014. PMID: 24826190 Free PMC article.
In the title compound, C24H17Cl2N3O3, the quinazolinone ring system is close to planar (r.m.s. deviation = 0.0132 A), with the imide unit almost perpendicular to it, subtending a dihedral angle of 89.1 (1). However, the imide unit itself is not planar, the dihedral …
In the title compound, C24H17Cl2N3O3, the quinazolinone ring system is close to planar (r.m.s. deviation = 0.0132 A), with the imide unit al …
Dihedral-based segment identification and classification of biopolymers I: proteins.
Nagy G, Oostenbrink C. Nagy G, et al. J Chem Inf Model. 2014 Jan 27;54(1):266-77. doi: 10.1021/ci400541d. Epub 2014 Jan 10. J Chem Inf Model. 2014. PMID: 24364820 Free PMC article.
A new structure classification scheme for biopolymers is introduced, which is solely based on main-chain dihedral angles. It is shown that by dividing a biopolymer into segments containing two central residues, a local classification can be performed. The method is referre …
A new structure classification scheme for biopolymers is introduced, which is solely based on main-chain dihedral angles. It is shown …
Evodiamide.
Cai F, Wu J, Tian HY, Yuan XF, Jiang RW. Cai F, et al. Acta Crystallogr Sect E Struct Rep Online. 2012 Feb 1;68(Pt 2):o305. doi: 10.1107/S1600536811055553. Epub 2012 Jan 7. Acta Crystallogr Sect E Struct Rep Online. 2012. PMID: 22346943 Free PMC article.
The indole and benzene rings are both essentially planar with mean derivations of 0.0094 (4) A and 0.0077 (3) A, respectively. The dihedral angle between these two planes is 78.24 (9). The amide carbonyl plane is roughly parallel to the indole ring with a dihedral a …
The indole and benzene rings are both essentially planar with mean derivations of 0.0094 (4) A and 0.0077 (3) A, respectively. The dihedr …
Sequential Dihedral Angles (SDAs): A Method for Evaluating the 3D Structure of Proteins.
Esfandi B, Atabati M. Esfandi B, et al. Protein J. 2021 Feb;40(1):1-7. doi: 10.1007/s10930-020-09961-6. Epub 2021 Jan 14. Protein J. 2021. PMID: 33442828
The present study suggests that the correctness of a structure may be tested by using the characteristics of sequential dihedral angles (SDAs) between adjacent alpha-carbons (C(alpha)) in the main chains of proteins. ...In addition, the sum of the absolute values of the th …
The present study suggests that the correctness of a structure may be tested by using the characteristics of sequential dihedral angl …
1-Benzoyl-4-(4-methyl-phen-yl)phthal-azine.
Sakthivel K, Srinivasan K, Natarajan S. Sakthivel K, et al. Acta Crystallogr Sect E Struct Rep Online. 2011 Dec 1;67(Pt 12):o3497. doi: 10.1107/S1600536811050641. Epub 2011 Nov 30. Acta Crystallogr Sect E Struct Rep Online. 2011. PMID: 22199969 Free PMC article.
In the title mol-ecule, C(22)H(16)N(2)O, the tolyl and benzoyl rings make dihedral angles 50.2 (5) and 56.4 (5), respectively, with the phthalazine ring system while the dihedral angle between the tolyl and benzoyl rings is 0.70 (4). ...
In the title mol-ecule, C(22)H(16)N(2)O, the tolyl and benzoyl rings make dihedral angles 50.2 (5) and 56.4 (5), respectively, with t …
Dihedral angle entropy measures for intrinsically disordered proteins.
Cukier RI. Cukier RI. J Phys Chem B. 2015 Mar 5;119(9):3621-34. doi: 10.1021/jp5102412. Epub 2015 Feb 25. J Phys Chem B. 2015. PMID: 25679039
Essential to ascertain is the degree of disorder in the IDP, and we do so by considering the entire, discretized probability distribution function of N dihedrals with M conformers per dihedral. A compositional clustering method is introduced, whereby the NS = N(M) s …
Essential to ascertain is the degree of disorder in the IDP, and we do so by considering the entire, discretized probability distribution fu …
Butane dihedral angle dynamics in water is dominated by internal friction.
Daldrop JO, Kappler J, Brünig FN, Netz RR. Daldrop JO, et al. Proc Natl Acad Sci U S A. 2018 May 15;115(20):5169-5174. doi: 10.1073/pnas.1722327115. Epub 2018 Apr 30. Proc Natl Acad Sci U S A. 2018. PMID: 29712838 Free PMC article.
By comparison with simulations of a constrained butane molecule that has the dihedral as the only degree of freedom, we show that internal friction comes from the six additional degrees of freedom in unconstrained butane that are orthogonal to the dihedral angle rea …
By comparison with simulations of a constrained butane molecule that has the dihedral as the only degree of freedom, we show that int …
Dihedral angle study in Hesperidin using NMR Spectroscopy.
Jadeja YS, Kapadiya KM, Jebaliya HJ, Shah AK, Khunt RC. Jadeja YS, et al. Magn Reson Chem. 2017 Jun;55(6):589-594. doi: 10.1002/mrc.4559. Epub 2017 Jan 20. Magn Reson Chem. 2017. PMID: 27943395
Present work is to study the unresolved relative configuration of Hesperidin through the dihedral angle, coupling constant and different NMR techniques. The Karplus equation and its modifications have been originated from the valence bond theory and associated with dihe …
Present work is to study the unresolved relative configuration of Hesperidin through the dihedral angle, coupling constant and differ …
Energetically unfavorable protein angles: Exploration of a conserved dihedral angle in triosephosphate isomerase.
Allen PW, Cook JA, Colquhoun AN, Sorin EJ, Tapavicza E, Schwans JP. Allen PW, et al. Biopolymers. 2022 Nov;113(11):e23525. doi: 10.1002/bip.23525. Epub 2022 Sep 15. Biopolymers. 2022. PMID: 36106525
Triosephosphate isomerase (TIM), a homodimer with a catalytic rate approaching the diffusion limit, contains an active site lysine residue (K13) with dihedrals within the fourth quadrant (phi = +51/psi = -143). Both the amino acid and the dihedral angles are conserv …
Triosephosphate isomerase (TIM), a homodimer with a catalytic rate approaching the diffusion limit, contains an active site lysine residue ( …
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