Results 61 to 70 of about 507,143 (197)

Arrays with Local Centers of Symmetry in Space Groups Pca2_1 and Pna2_1 [PDF]

, 1998
Of the several hundred structures in the Cambridge Structural Database [version 4.6 (1992), Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge, England] having space groups Pca2_1 or Pna2_1 and more than one molecule in the asymmetric unit (
Herbstein, Frank H., Marsh, Richard E., Schomaker, Verner   +2 more
core   +1 more source

Structure-based discovery of fiber-binding compounds that reduce the cytotoxicity of amyloid beta. [PDF]

, 2013
Amyloid protein aggregates are associated with dozens of devastating diseases including Alzheimer's, Parkinson's, ALS, and diabetes type 2. While structure-based discovery of compounds has been effective in combating numerous infectious and metabolic ...
Eisenberg, David S, Hughes, Michael P, Jiang, Lin, Landau, Meytal, Leibly, David, Liu, Cong, Zhao, Minglei   +6 more
core   +1 more source

Evaluation of machine-learning methods for ligand-based virtual screening [PDF]

, 2007
Machine-learning methods can be used for virtual screening by analysing the structural characteristics of molecules of known (in)activity, and we here discuss the use of kernel discrimination and naive Bayesian classifier (NBC) methods for this purpose ...
A Bender, A Bender, A Bender, A Ormerod, A Ormerod, AE Klon, AM Capelli, AR Leach, B Chen, Beining Chen, C Williams, D Hand, D Rogers, D Wilton, DA Cosgrove, David J. Wood, DB Kitchen, DE Clark, DJ Hand, DJ Wilton, DM Hawkins, E Parzen, FL Stahura, G Harper, G Redl, G Schneider, George Papadatos, H Eckert, H Kubinyi, HM Berman, J Aitchison, J Bajorath, J Delaney, J Hert, J Hert, J Hert, JC Saeh, L Hodes, L Hodes, L Hodes, M Congreve, M Glick, M Glick, M Wagener, M Whittle, N Christianini, N Nikolova, Nikolaus Stiefl, P Constans, P Domingos, P Willett, P Willett, P Willett, P Willett, P Willett, Paulette Greenidge, Peter Willett, Q Zhang, R P Sheridan, RD Brown, RD Brown, RD Cramer, RE Carhart, RO Duda, Robert F. Harrison, S Anzali, TJ McNeany, TM Mitchell, Xiao Qing Lewell, XY Xia, YC Martin, YC Martin   +71 more
core   +2 more sources

Close-packing transitions in clusters of Lennard-Jones spheres [PDF]

, 2005
The structures of clusters of spherical and homogeneous particles are investigated using a combination of global optimization methods. The pairwise potential between particles is integrated exactly from elementary Lennard-Jones interactions, and the use ...
Benali, Mohammed, Calvo, Florent, Gerbaud, Vincent, Hemati, Mehrdji   +3 more
core   +2 more sources

1-Methyl-6-nitro-1H-benzimidazole

Acta Crystallographica Section E, 2008
The title compound, C8H7N3O2, a potential antitumour drug and an antioxidant agent, was studied in order to give more insight into structure–function relationships.
Svetozar Katuščák, Tomáš Solčan, Viktor Kettmann, Jan Lokaj   +3 more
doaj   +1 more source

Structural Classification of Metal Complexes with Three-Coordinate Centres [PDF]

, 2015
Attempts to describe the geometry about three-coordinate silver(I) complexes have proven difficult because interatomic angles generally vary wildly and there is no adequate or readily available classification system found in the literature.
Brown, Kenneth J., Davis, Timothy L., Gardinier, James R., Hewage, Jeewantha S., Lindeman, Sergey V., Treleven, Alexander Richard, Watts, Joshua A.   +6 more
core   +1 more source

Tetrel Bonding Interactions in Perchlorinated Cyclopenta- and Cyclohexatetrelanes: A Combined DFT and CSD Study

Molecules, 2018
In this manuscript, we combined DFT calculations (PBE0-D3/def2-TZVP level of theory) and a Cambridge Structural Database (CSD) survey to evaluate the ability of perchlorinated cyclopenta- and cyclohexatetrelanes in establishing tetrel bonding ...
Antonio Bauzá, Antonio Frontera
doaj   +1 more source

A bibliometric analysis of the Journal of Molecular Graphics and Modelling [PDF]

, 2007
This paper reviews the articles published in Volumes 2-24 of the Journal of Molecular Graphics and Modelling (formerly the Journal of Molecular Graphics), focusing on the changes that have occurred in the subject over the years, and on the most ...
Behrens, Bonnevie, Borgman, Cronin, de Solla Price, Egghe, Fairthorne, Garfield, Hood, Jacso, Leydesdorff, Nebelong-Bonnevie, Nisonger, Onodera, Pao, Pao, Peter Willett, Pudovkin, Redman, Thelwall, Wilson, Young   +21 more
core   +1 more source

The Chirality Chain in Valine: How the Configuration at the Cα Position through the OcisC′CαN Torsional System Leads to Distortion of the Planar Group CαC′(Ocis)Otrans to a Flat Tetrahedron

ChemistryOpen, 2018
Solid‐state structures, based on a Cambridge Structural Database (CSD) search, show that there is a CαN/C′Ocis attraction in the torsional system OcisC′CαN of valine, causing a chirality chain.
Prof. Dr. Henri Brunner, Prof. Dr. Takashi Tsuno   +1 more
doaj   +1 more source

A statistical multiresolution approach for face recognition using structural hidden Markov models [PDF]

, 2007
This paper introduces a novel methodology that combines the multiresolution feature of the discrete wavelet transform (DWT) with the local interactions of the facial structures expressed through the structural hidden Markov model (SHMM).
Amira, A, Bouchaffra, D, Nicholl, P, Perrott, R H   +3 more
core   +2 more sources