Theoretical studies on the structure and dynamics of water, ice, and clathrate hydrate We have investigated various anomalous properties of water such as the divergent character of the thermodynamic functions and liquid-liquid transition in s... H Tanaka,K Koga - 《Bulletin of the Chemical Society...
27,28). Next, we initiated a medicinal chemistry campaign to optimize the promising hit, compound 3 (AM-7710)28; structure–activity relationship (SAR) efforts led to a quartet of promising series analogs representing early SAR leads (AM-0277, AM-1882) and late SAR leads (AM-5308, AM-...
Based on effective core potential of Cu atom,the equilibrium structure of the ground state of CuC+ and CuN+ are calculated using density functional Becke 3LYP method,at the same time,the potential energy surface of the ground states are scanned for CuC+ and CuN+.Results show that the potenti...
ice IIIpolycrystalline ice IIImolecular dataThe dipolar correlation factor, g, of polycrystalline ice III (completely proton-disordered ice IX) has been calculated using the molecular data for its crystal structure. For dendritic probabilities of orientation of water molecules, the contribution to g ...
ice recrystallization inhibitors (IRIs) such as β-PMP-Glc and β-pBrPh-Glc have the ability to prevent ice recrystallization, a process that contributes to cellular injury and decreased cell viability after cryopreservation. Herein, we report that addition of 110 mM β-PMP-Glc or 30 mM ...
Pictures of the local structure of water are heavily influenced by what is known about the structure of ice. In hexagonal I(h) ice, the most stable form of solid water under ordinary conditions, water has an equal number of donor and acceptor bonds; a kind of symmetry. This symmetric ...
Also, MOMP makes up 60% of the total outer membrane protein and is thought to play a role in maintaining structural integrity of the organism (Caldwell et al. 1981; Caldwell and Judd 1982) by forming a trimeric structure (Sun et al. 2007). Furthermore, during Chlamydial replication, MOM...
En bloc substitution of the Src homology region 2 domain activates the transforming potential of the c-Abl protein tyrosine kinase. Nagar, B., Bornmann, W.G., Pellicena, P., Schindler, T., Veach, D.R., Miller, W.T., Clarkson, B., and Kuriyan, J. (2002). Crystal ... A J,...
Microtubule nucleation involves the concerted action of large protein complexes and intrinsically disordered protein factors22, which makes it hard to develop related small molecule modulators via, for example, structure-guided drug design. In this regard, we introduced SNACIPs to target the ...
b, Crystal structure of the compound 9 (cyan)-bound TNIK kinase domain (PDB 5AX9) aligned with the predicted binding mode of INS018_055 (green). Differences in Met gatekeeper orientations between inhibitors bound to the TNIK kinase domain are depicted, with Met side chain color corresponding ...