Symmetry is treated as a continuous property and a Continuous Symmetry Measure (CSM) of structures is de ned. The CSM of a structure is de ned to be the minimummean squared distance required to move points of the original structure and change it to a symmetrical structure. This general de nition of a symmetrymeasure enables a comparison of the amount of symmetry of di erent shapes and the amoun...

The knowledge of complete sequences of different organisms is dramatically changing the landscape of biological research and pharmaceutical development. We are experiencing a transition from a trial-and-error approach in traditional biological research and natural product drug discovery to a systematic operation in genomics and target-specific drug design and selection. Small, cell-permeable an...

The October 1998 release of the Cambridge Structural Database (1992) contains structural details (unit-cell dimensions and atom coordinates) for nearly 1300 distinct entries under space group P1 (No. 1); for 279 of these entries, the space-group designation is incorrect. The most common type of error, occurring for 157 entries with Z > 1, seems to have resulted from a simple misprint ± the omis...

The Cambridge Structural Database (CSD) contains a complete record of all published organic and metal-organic small-molecule crystal structures. The database has been in operation for over 50 years and continues to be the primary means of sharing structural chemistry data and knowledge across disciplines. As well as structures that are made public to support scientific articles, it includes man...

2 Study of its Mechanical Failure Modes from Reactive Dynamics 3 Simulations 4 Lianchi Liu,† Andres Jaramillo-Botero,*,‡ William A. Goddard, III,*,‡ and Huai Sun† 5 †Computational Chemistry Group, School of Chemistry and Chemical Engineering, Shanghai Jiao Tong University, 800 Dongchuan 6 Road, Min Hang, Shanghai 200240, China 7 ‡Materials and Process Simulation Center (MC 139-74), Chemistry an...