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Crystal structure prediction of flexible molecules using parallel genetic algorithms with a standard force field
(John Wiley & Sons Inc, 2009-10)
This article describes the application of our distributed computing framework for crystal structure prediction (CSP) the modified genetic algorithms for crystal and cluster prediction (MGAC), to predict the crystal structure ...
Crystal structure of 4,4 -(disulfanediyl)dibutanoic acid–4,4 -bipyridine (1/1)
(2014)
4,40-(Disulfanediyl)dibutanoic acid (dtba) and 4,40-bipyridine (4,40-bpy) crystallize
in an 1:1 ratio, leading to the title co-crystal with composition
C8H14O4S2 C10H8N2. A distinctive feature of the crystal structure ...
Crystal, Molecular, and Electronic Structure of 1-Acetyl-indoline and Derivatives
(1998-12-01)
The crystal and molecular structures of the following molecules have been determined: 1-acetyl-indoline, 1-acetyl-5-nitro-indoline, 1-acetyl-5-nitro-7-bromo-indoline, 1-acetyl-5-bromo-7-nitro-indoline, and 1-acetyl-5-bro ...
A FAMILY OF NEW COMPOUNDS DERIVED FROM CHALCOPYRITE. COMMON PATTERNS IN THEIR ELECTRONIC AND CRYSTAL STRUCTURES
(Sociedad Chilena de Química, 2001)
Crystal structure of a lectin from Canavalia maritima (ConM) in complex with trehalose and maltose reveals relevant. mutation in ConA-like lectins
(Elsevier B.V., 2006-06-01)
The crystal structure of Canavalia maritima lectin (ConM) complexed with trehalose and maltose revealed relevant point mutations in ConA-like lectins. ConM with the disaccharides and other ConA-like lectins complexed with ...
Crystal structure of (E)-2-[(2S,5R)-2-isopropyl-5-methylcyclohexylidene]hydrazine-1-carbothioamide
(2014-08-06)
The title compound, C11H21N3S, consists of a menthone moiety attached to an extended thiosemicarbazone group with the N - N - C - N torsion angle being 11.92 (16)°. The cyclohexane ring has a chair conformation and the ...
Crystal structure of bucain, a three-fingered toxin from the venom of the Malayan krait (Bungarus candidus)
(2009-12-01)
Bucain, a potent neurotoxin isolated from the venom of the Malayan krait (Bungarus candidus), induces paralysis and death. Its crystal structure has been determined at 2.10 Å resolution and based on the molecular topology ...
Lamivudine salts with improved solubilities
(WILEY-BLACKWELLMALDEN, 2012)
To optimize solubility of drugs, current strategies mainly focus on engineering and screening of smart crystal phases. Two salts of the anti-human immunodeficiency virus (HIV) drug lamivudinenamely, lamivudine hydrochloride ...
HYDROGEN-BONDED SUPRAMOLECULAR ARRAY IN THE CRYSTAL STRUCTURE OF ETHYL 7-HYDROXY-2-OXO-2H-CHROMENE-3-CARBOXYLATE MONOHYDRATE
(Sociedad Chilena de Química, 2011)
Crystal structure, Raman scattering and magnetic properties of CuCr2-xZrxSe4 and CuCr2-xSnxSe4 selenospinels
(Elsevier, 2018)
Selenospinels, CuCr2-xMxSe4 (M = Zr and Sn), were synthesized via conventional solid-state reactions. The crystal structure of CuCr1.5Sn0.5Se4, CuCr1.7Sn0.3Se4, CuCr1.5Zr0.5Se4, and CuCr1.8Zr0.2Se4 were determined using ...