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931.
932.
CAST: A new program package for the accurate characterization of large and flexible molecular systems
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Christoph Grebner Johannes Becker Daniel Weber Daniel Bellinger Maxim Tafipolski Charlotte Brückner Bernd Engels 《Journal of computational chemistry》2014,35(24):1801-1807
The presented program package, Conformational Analysis and Search Tool (CAST) allows the accurate treatment of large and flexible (macro) molecular systems. For the determination of thermally accessible minima CAST offers the newly developed TabuSearch algorithm, but algorithms such as Monte Carlo (MC), MC with minimization, and molecular dynamics are implemented as well. For the determination of reaction paths, CAST provides the PathOpt, the Nudge Elastic band, and the umbrella sampling approach. Access to free energies is possible through the free energy perturbation approach. Along with a number of standard force fields, a newly developed symmetry‐adapted perturbation theory‐based force field is included. Semiempirical computations are possible through DFTB+ and MOPAC interfaces. For calculations based on density functional theory, a Message Passing Interface (MPI) interface to the Graphics Processing Unit (GPU)‐accelerated TeraChem program is available. The program is available on request. © 2014 Wiley Periodicals, Inc. 相似文献
933.
Several settings, where the notion of virtual age is employed, are discussed. We argue that the age reduction imperfect repair modeling is often not sufficiently justified in practice, as it is not possible to execute repair in most of real situations that conforms with this model. On the other hand, a shock‐based virtual age model is suggested and justified via the probabilities of failures on shocks. The new notion of virtual age for degrading items is also introduced. We discuss how to recalculate virtual age after switching from one regime to another. Several examples illustrating different notions of virtual age are presented. 相似文献
934.
935.
It is proved that the group Sp10(ℤ) is generated by an involution and an element of order 3. 相似文献
936.
Rodriguez EE Poineau F Llobet A Kennedy BJ Avdeev M Thorogood GJ Carter ML Seshadri R Singh DJ Cheetham AK 《Physical review letters》2011,106(6):067201
We present evidence for possibly the highest magnetic ordering temperature in any compound without 3d transition elements. Neutron powder diffraction measurements, at both time-of-flight and constant wavelength sources, were performed on two independently prepared SrTcO3 powders. SrTcO3 adopts a distorted perovskite structure with G-type antiferromagnetic ordering and has a moment of 1.87(4)μB per Tc cation at room temperature with an extraordinarily high Néel point close to 750 °C. Electronic structure calculations reveal extensive mixing between the technetium 4d states and oxygen states proximal to the Fermi level. This hybridization leads to a close relationship between magnetic ordering temperature and moment formation in SrTcO3. 相似文献
937.
Molecular dynamics simulations combining many microsecond trajectories have recently predicted that a very fast folding protein like lambda repressor fragment λ(6-85) D14A could have a slow millisecond kinetic phase. We investigated this possibility by detecting temperature-jump relaxation to 5 ms. While λ(6-85) D14A has no significant slow phase, two even more stable mutants do. A slow phase of λ(6-85) D14A does appear in mild denaturant. The experimental data and computational modeling together suggest the following hypothesis: λ(6-85) takes only microseconds to reach its native state from an extensively unfolded state, while the latter takes milliseconds to reach compact β-rich traps. λ(6-85) is not only thermodynamically but also kinetically protected from reaching such "intramolecular amyloids" while folding. 相似文献
938.
Maxim E. Kukushkin Dmitriy A. Skvortsov Marina A. Kalinina Viktor A. Tafeenko Vladimir V. Burmistrov Gennady M. Butov 《Phosphorus, sulfur, and silicon and the related elements》2020,195(7):544-555
AbstractAn effective and highly regio- and diastereoselective one-pot synthesis of two types of dispiro heterocyclic systems (2-thioxodispiro[imidazolidine-4,3′-pyrrolidine-2′,3″-indoline]-2″,5-diones and 2-thioxodispiro[imidazolidine-4,3′-pyrrolidine-4′,3″-indoline]-2″,5-diones) comprising pyrrolidinyl-oxindole, thiohydantoin and adamantane moieties has been developed based on a 1,3-dipolar cycloaddition of azomethine ylides, generated from isatin and sarcosine or formaldehyde and sarcosine, to adamantane-containing electron-deficient alkenes. Several molecules have demonstrated a considerable cytotoxicity against A549, HEK293T, MCF7 and VA13 cancer cell lines. The possible mechanism of anticancer activity of the synthesized compounds based on literature data may be the inhibition of p53/MDM2 interaction; however, we did not observe significant p53 activation using a reporter construction in A549 cell line in the relevant concentration range. 相似文献
939.
Zakharov M. A. Filatova Yu. V. Bykov M. A. Avramenko N. V. Aslanov L. A. 《Russian Journal of Coordination Chemistry》2020,46(4):268-275
Russian Journal of Coordination Chemistry - Protic metal-containing ionic liquids with the diethanolammonium cation (HO–CH2–CH2)2$${\text{NH}}_{{\text{2}}}^{ + }$$ (DEAH+) and anions... 相似文献
940.
Trevor A. Shear Fuding Lin Lev N. Zakharov Darren W. Johnson 《Angewandte Chemie (International ed. in English)》2020,59(4):1496-1500
Cyclophanes are a venerable class of macrocyclic and cage compounds that often contain unusual conformations, high strain, and unusual properties. However, synthesis of complex, functional derivatives remains difficult due to low functional group tolerance, high dilution, extreme reaction conditions, and sometimes low yields using traditional stepwise synthetic methods. “Design of experiments” (DOE) is a method employed for the optimization of reaction conditions, and we showcase this approach to generate a dramatic increase in the yield of specific targets from two different self‐assembling systems. These examples demonstrate that DOE provides an additional tool in tuning self‐assembling, dynamic covalent systems. 相似文献