Simple and accurate scheme to compute electrostatic interaction: Zero-dipole summation technique for molecular system and application to bulk water

The zero-dipole summation method was extended to general molecular systems, and then applied to molecular dynamics simulations of an isotropic water system. In our previous paper [I. Fukuda, Y. Yonezawa, and H. Nakamura, J. Chem. Phys. 134, 164107 (2011)], for evaluating the electrostatic energy of a classical particle system, we proposed the zero-dipole summation method, which conceptually prevents the nonzero-charge and nonzero-dipole states artificially generated by a simple cutoff truncation. Here, we consider the application of this scheme to molecular systems, as well as some fundamental aspects of general cutoff truncation protocols. Introducing an idea to harmonize the bonding interactions and the electrostatic interactions in the scheme, we develop a specific algorithm. As in the previous study, the resulting energy formula is represented by a simple pairwise function sum, enabling facile applications to high-performance computation. The accuracy of the electrostatic energies calculated by the zero-dipole summation method with the atom-based cutoff was numerically investigated, by comparison with those generated by the Ewald method. We obtained an electrostatic energy error of less than 0.01% at a cutoff length longer than 13 A for a TIP3P isotropic water system, and the errors were quite small, as compared to those obtained by conventional truncation methods. The static property and the stability in an MD simulation were also satisfactory. In addition, the dielectric constants and the distance-dependent Kirkwood factors were measured, and their coincidences with those calculated by the particle mesh Ewald method were confirmed, although such coincidences are not easily attained by truncation methods. We found that the zero damping-factor gave the best results in a practical cutoff distance region. In fact, in contrast to the zero-charge scheme, the damping effect was insensitive in the zero-charge and zero-dipole scheme, in the molecular system we treated. We discussed the origin of this difference between the two schemes and the dependence of this fact on the physical system. The use of the zero damping-factor will enhance the efficiency of practical computations, since the complementary error function is not employed. In addition, utilizing the zero damping-factor provides freedom from the parameter choice, which is not trivial in the zero-charge scheme, and eliminates the error function term, which corresponds to the time-consuming Fourier part under the periodic boundary conditions.     

The first total synthesis of hibarimicinone,a potent v-Src tyrosine kinase inhibitor

The first total synthesis of hibarimicinone has been achieved. The polyhydroxydecalin moieties (AB and GH rings) have been synthesized from sulfonylenone 4 derived from d-arabinose. The chiral biaryl 20 was coupled with two polyhydroxydecalins 11 by Michael–Dieckmann type condensation to give the eight rings system. Aromatization and oxidation with Ag⁺ gave quinone 24, and the subsequential transannular etheration gave the hibarimicinone skeleton. Deprotection and tautomerization were performed in one pot to give hibarimicinone (1).     

CXCR4 Stimulates Macropinocytosis: Implications for Cellular Uptake of Arginine-Rich Cell-Penetrating Peptides and HIV

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Highlights? CXCR4 was identified as a receptor to stimulate cellular uptake of R12 peptide ? Interaction with R12 stimulates internalization of CXCR4 via macropinocytosis ? SDF-1α and HIV-1 gp120 protein also induce macropinocytosis ? Macropinocytic uptake of HIV-1 diminished the infection of host cells     

Nuclear Spin Alignment of 12,13B Produced in Heavy Ion Collisions

The nuclear spin alignments of the β-emitting fragments ¹²B(I ^π=1⁺, T _1/2=20.2 ms) and ¹³B(I ^π=3/2⁻, T _1/2=17.4 ms) produced in the 100A-MeV ¹³C, ¹⁵N + ⁹Be collisions respectively have been observed for the first time detecting asymmetric β-ray emission from these nuclei. By means of the spin manipulation technique based on the hyperfine interaction of B isotopes in TiO₂, both the polarization P and the alignment A were determined reliably. The obtained P and A were significantly smaller than the expectation from the kinematical model. From the fact that the quenching factors for P and A are almost the same, there may be some depolarization mechanism in the collision process itself. This revised version was published online in September 2006 with corrections to the Cover Date.     

Nuclear Moment Studies with Polarized Radioactive Nuclear Beams

Magnetic dipole and electric quadrupole moments of nuclei in the light-mass neutron-rich region have been studied by taking advantage of spin-polarized radioactive nuclear beams that have been obtained from the projectile fragmentation reaction. Analyses of the results reveal a few interesting phenomena characteristic of nuclear structures in this region. In particular, we report in some detail the latest result on the magnetic moment of the ¹⁷C ground state. The distinctly small value of the g-factor obtained, |g(¹⁷C)|=0.5054±0.0025, clearly excludes a I ^π=1/2⁺ candidate for the spin-parity assignment of this marginally bound nucleus, providing a reasonable account of the non-halo nature reported in recent breakup reaction experiments. Finally, future plans at the upcoming radioactive beam facility presently under construction at RIKEN are briefly mentioned. This revised version was published online in September 2006 with corrections to the Cover Date.     

Precise Quadrupole Moment of the Doubly Closed Shell Plus One Proton Nucleus 41Sc

In order to precisely determine the |eqQ(⁴¹Sc)/h| of ⁴¹Sc(I ^π=7/2⁻, T _1/2=0.596 s) implanted in a TiO₂ single crystal the electric field gradient tensor and anisotropic chemical shift were determined by detecting the Fourier Transformed Pulse-NMR of ⁴⁵Sc(I ^π=7/2⁻, stable) in the crystal at a high field of 7.0 T and 9.4 T. Combining the new |eqQ(⁴¹Sc)/h| value with the Q(⁴⁵Sc)=−(23.6±0.2) fm², also renewed by using the known atomic hyperfine interaction constants and Sternheimer polarization effect, the |Q(⁴¹Sc;I ^π=7/2⁻,T _1/2=0.596 s)|=(15.6±0.3) fm² has been precisely determined. The value is compared with the theoretical Q(⁴¹Sc) given by a shell model code. This revised version was published online in September 2006 with corrections to the Cover Date.     

Branch-and-Cut Algorithms for the Bilinear Matrix Inequality Eigenvalue Problem

The optimization problem with the Bilinear Matrix Inequality (BMI) is one of the problems which have greatly interested researchers of system and control theory in the last few years. This inequality permits to reduce in an elegant way various problems of robust control into its form. However, in contrast to the Linear Matrix Inequality (LMI), which can be solved by interior-point-methods, the BMI is a computationally difficult object in theory and in practice. This article improves the branch-and-bound algorithm of Goh, Safonov and Papavassilopoulos (Journal of Global Optimization, vol. 7, pp. 365–380, 1995) by applying a better convex relaxation of the BMI Eigenvalue Problem (BMIEP), and proposes new Branch-and-Bound and Branch-and-Cut Algorithms. Numerical experiments were conducted in a systematic way over randomly generated problems, and they show the robustness and the efficiency of the proposed algorithms.     

Measurement of fusion excitation functions of 27, 29, 31Al + 197Au

A systematic study of the sub-barrier fusion reactions with neutron-rich projectiles has been carried out for three isotopes ^27,29,31Al bombarding a ¹⁹⁷Au target. A target chamber equipped with a target stack and sets of MWPC was employed in order to enhance the efficiency of the radioactive beam experiment. Coupled-channel calculations including the quadrupole excitations do not well fit the measured fusion excitation functions, whereas flat barrier distributions to represent the coupling to the neutron transfer largely account for the observed enhancement of the sub-barrier fusion cross-sections. Received: 13 March 2001 / Accepted: 27 April 2001     

Synthesis of fully lower‐rim,carbonate‐bridged calix[8]arenes and their curing behavior

Novel fully lower‐rim, carbonate‐bridged calix[8]arene derivatives were successfully synthesized in high yield by the condensation of p‐alkyl substituted calix[8]arenes with triphosgene. Different bases and catalysts were used for the preparation depending on the p‐alkyl substituted groups of the calix[8]arenes. The conformational features of the derivatives were examined by ¹H NMR analysis. Thermosetting formulations were prepared from a mixture of bisphenol A polycarbonate with calix[8]arene carbonate derivatives using sodium benzoate as a catalyst. Their crosslinking behaviors were studied using differential thermal/thermogravimetric analysis. No glass‐transition temperatures were observed after annealing at 280–300 °C. © 2001 John Wiley & Sons, Inc. J Polym Sci A: Polym Chem 39: 1149–1155, 2001     

On-line Time Differential Perturbed Angular Correlation with Light Probe Nucleus 19F

An on-line time differential perturbed angular correlation technique has been developed with the light probe nucleus ¹⁹F. The first on-line TDPAC measurement was carried out to determine the field gradient in Cd and quadrupole moment of ¹⁹F (0.197 MeV: I ^π = 5/2⁺, T_1/2 = 89 ns). This revised version was published online in September 2006 with corrections to the Cover Date.