Results 91 to 100 of about 114,417 (310)
Statistical analysis of protein molecules [PDF]
, 2011 In this paper, entropy and auto-correlation values of main chain dihedral angles of 22,356 protein molecules are calculated and found to lie within a well-specified range for most proteins.
Kushal Shah
core +1 more source
, 2012 Well-Tempered Metadynamics (WTmetaD) is an efficient method to enhance the reconstruction of the free-energy surface of proteins. WTmetaD guarantees a faster convergence in the long time limit in comparison with the standard metadynamics.
François Sicard +2 more
core +3 more sources
The minimum number of acute dihedral angles of a simplex [PDF]
Proceedings of the American Mathematical Society, 2003 It is shown that there are always at least \(n\) acute dihedral angles in any \(n\)-simplex. An \(n\)-simplex with exactly \(n\) acute dihedral angles is constructed. This confirms a conjecture of \textit{M. S. Klamkin} and \textit{L. P. Pook}, Problem 1281 in Math. Mag. 61, 320 (1988).
openaire +2 more sources
Advanced Science, EarlyView.A data‐driven workflow integrating molecular dynamics simulations and machine learning enables efficient discovery of optimized lithium battery electrolytes. Key structural descriptors are screened for predicting coordination behavior and ion transport. Gaussian process regression identifies an optimal feature space, guiding rational electrolyte design.
Xiwang Chang +8 more
wiley +1 more source
2,5-Bis[4-(dimethylamino)phenyl]-3,6-dimethylpyrazine
Acta Crystallographica Section E, 2011 The title compound, C22H26N4, was prepared from p-dimethylaminopropiophenone in six steps. The molecule has no crystallographic symmetry. The dihedral angles between the pyrazine ring and the phenyl rings are 35.81 (6) and 37.11 (8 ...
Sebastian Moschel +2 more
doaj +1 more source
Volume of a tetrahedron in terms of dihedral angles and circumradius
Applied Mathematics Letters, 2000 The volume of a tetrahedron \(T\) in Euclidean 3-space is represented -- in a symmetrical way -- in terms of the six dihedral angles \(\alpha_i\) \((i=1,\dots,6)\) between the faces of \(T\), and of the radius \(R\) of the sphere circumscribing \(T\). Using this general formula, \(\text{vol}(T)\) is expressed by \(R\) in the special cases of a regular ...
openaire +3 more sources
Advanced Science, EarlyView.This article presents an insightful review on the exploitable nexus of geometry, folding mechanics and stimuli‐responsive physics for achieving active programmability in tubular origami metamaterials and metastructures, highlighting the broad‐spectrum potential in innovative applications across the length scales, along with critically analysing the ...
A. Sharma, S. Naskar, T. Mukhopadhyay
wiley +1 more source
Acta Crystallographica Section E, 2009 In the crystal structure of the title compound, C28H29FN4O2S, the imidazole ring makes dihedral angles of 11.85 (7), 73.33 (7) and 22.83 (8)° with the 4-fluorophenyl, pyridine and phenyl rings, respectively.
Stefan Laufer +2 more
doaj +1 more source
Split‐Standing Molecular Engineering for Textured Silicon/Perovskite Tandems
Advanced Science, EarlyView.An indolocarbazole‐based HSL material (DPAICz) with a split‐standing molecular configuration is reported specifically designed for textured silicon substrates. Due to its strong anchoring stability and excellent hole extraction efficiency, monolithic textured silicon/perovskite tandem solar cells employing DPAICz as the HSL achieved a remarkable power ...
Xiaonan Wang +11 more
wiley +1 more source
Crystal structure of ethyl 2-[(4-bromophenyl)amino]-3,4-dimethylpent-3-enoate
Acta Crystallographica Section E, 2014 In the title compound, C15H20BrNO2, there are two independent molecules (A and B) comprising the asymmetric unit and these adopt very similar conformations.
Julio Zukerman-Schpector +4 more
doaj +1 more source