Efficient implementation of restricted active space configuration interaction with the hole and particle approximation

The restricted active space configuration interaction (RASCI) formalism with the hole and particle truncation of the wavefunction, that is, RASCI(h,p), holds very nice properties such as balanced treatment of ground and low‐lying excited states, spin‐completeness, large flexibility of the wavefunction, and moderate computational cost. In this article, I present a new implementation of the RASCI(h,p) method using a general algorithm based on the integral‐driven approach. The new implementation allows to choose any electronic configuration as the single reference in combination with an excitation operator with any number of ionization, electron attachment, or spin‐flip (SF) excitations. The applicability and good performance of the new computational code is tested in the ground state calculation of water molecule with increasingly large active spaces and up to the full‐CI limit, the calculation of all‐trans linear polyenes with variable number of SF excitations, and the low‐lying states of fluorine molecule with a double‐ionization potential operator. © 2012 Wiley Periodicals, Inc.     

Flexizyme‐Mediated Genetic Reprogramming As a Tool for Noncanonical Peptide Synthesis and Drug Discovery

Noncanonical peptides occur frequently in Nature, and often display high bioactivity. However, the lack of tractable systems for the synthesis of diverse libraries of such peptides has thus far hampered their development as drugs. Genetic reprogramming techniques, in which noncanonical amino acids may be incorporated into peptides, have largely removed this limitation. This Concept article outlines the development of these techniques with an emphasis on drug discovery.     

The depth spectrums of constacyclic codes over finite chain rings

In light of the generator polynomials of constacyclic codes over finite chain rings, the depth spectrum of constacyclic codes can be determined if (n,p)=1$(n,p)=1$.     

Classification of Graeco‐Latin Cubes

A q‐ary code of length n, size M, and minimum distance d is called an code. An code with is said to be maximum distance separable (MDS). Here one‐error‐correcting () MDS codes are classified for small alphabets. In particular, it is shown that there are unique (5, 5³, 3)₅ and (5, 7³, 3)₇ codes and equivalence classes of (5, 8³, 3)₈ codes. The codes are equivalent to certain pairs of mutually orthogonal Latin cubes of order q, called Graeco‐Latin cubes.     

Construction of a Live‐Attenuated HIV‐1 Vaccine through Genetic Code Expansion

A safe and effective vaccine against human immunodeficiency virus type 1 (HIV‐1) is urgently needed to combat the worldwide AIDS pandemic, but still remains elusive. The fact that uncontrolled replication of an attenuated vaccine can lead to regaining of its virulence creates safety concerns precluding many vaccines from clinical application. We introduce a novel approach to control HIV‐1 replication, which entails the manipulation of essential HIV‐1 protein biosynthesis through unnatural amino acid (UAA*)‐mediated suppression of genome‐encoded blank codon. We successfully demonstrate that HIV‐1 replication can be precisely turned on and off in vitro.     

Initiation of Protein Synthesis with Non‐Canonical Amino Acids In Vivo

By transplanting identity elements into E. coli tRNA^fMet, we have engineered an orthogonal initiator tRNA (itRNA^Ty2) that is a substrate for Methanocaldococcus jannaschii TyrRS. We demonstrate that itRNA^Ty2 can initiate translation in vivo with aromatic non‐canonical amino acids (ncAAs) bearing diverse sidechains. Although the initial system suffered from low yields, deleting redundant copies of tRNA^fMet from the genome afforded an E. coli strain in which the efficiency of non‐canonical initiation equals elongation. With this improved system we produced a protein containing two distinct ncAAs at the first and second positions, an initial step towards producing completely unnatural polypeptides in vivo. This work provides a valuable tool to synthetic biology and demonstrates remarkable versatility of the E. coli translational machinery for initiation with ncAAs in vivo.     

Cyclic Designs with Block Size 4 and Related Optimal Optical Orthogonal Codes

We prove the existence of a cyclic (4p, 4, 1)-BIBD—and hence, equivalently, that of a cyclic (4, 1)-GDD of type 4 ^p —for any prime such that (p–1)/6 has a prime factor q not greater than 19. This was known only for q=2, i.e., for . In this case an explicit construction was given for . Here, such an explicit construction is also realized for .We also give a strong indication about the existence of a cyclic (4p 4, 1)-BIBD for any prime , p>7. The existence is guaranteed for p>(2q ³–3q ²+1)²+3q ² where q is the least prime factor of (p–1)/6.Finally, we prove, giving explicit constructions, the existence of a cyclic (4, 1)-GDD of type 6 ^p for any prime p>5 and the existence of a cyclic (4, 1)-GDD of type 8 ^p for any prime . The result on GDD's with group size 6 was already known but our proof is new and very easy.All the above results may be translated in terms of optimal optical orthogonal codes of weight four with =1.     

On a problem of Byrnes concerning polynomials with restricted coefficients, II

As in the earlier paper with this title, we consider a question of Byrnes concerning the minimal length of a polynomial with all coefficients in which has a zero of a given order at . In that paper we showed that for all and showed that the extremal polynomials for were those conjectured by Byrnes, but for that rather than . A polynomial with was exhibited for , but it was not shown there that this extremal was unique. Here we show that the extremal is unique. In the previous paper, we showed that is one of the 7 values or . Here we prove that without determining all extremal polynomials. We also make some progress toward determining . As in the previous paper, we use a combination of number theoretic ideas and combinatorial computation. The main point is that if is a primitive th root of unity where is a prime, then the condition that all coefficients of be in , together with the requirement that be divisible by puts severe restrictions on the possible values for the cyclotomic integer .

     

新型高功率径向强流速调管振荡器

 提出了一种新结构的高功率径向强流速调管振荡器,该器件利用折叠式同轴谐振腔的微波场与接近空间电荷限制电流的径向电子束强烈相互作用产生高功率微波。首先对这种器件的实现机理进行了初步的分析，提出了有间隙电压情况时的径向同轴间隙的空间电荷限制电流1维近似估计模型。分析表明：对于电子束直流接近但小于直流空间限制电流的径向速调管，当有调制间隙电压时，空间限制电流要小于无调制间隙电压情况下的直流空间限制电流，径向强流电子束电流接近和超过空间电荷限制电流时会出现强烈的调制。然后用PIC程序对其特性进行了粒子模拟，在二极管输入电压500 kV、电子束电流为30 kA条件下，最终得到了峰值功率6 GW、频率1.3 GHz的微波输出。