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2.
Gbor Nray-Szab Gyrgy Kramer Pter Nagy Sndor Kugler 《Journal of computational chemistry》1987,8(4):555-561
Computer programs have been developed or are under development for the IBM personal computer that enable their users to get information on atomic charges, electrostatic potentials, conformational and other properties of molecular systems containing H, C, N, O, F, Si, P, S, or Cl atoms. The zero-order wavefunction is constructed of strictly localized molecular orbitals with fixed atomic orbital coefficients. The wave function can be refined by optimizing these coefficients, i.e., considering inductive effects via a coupled set of 2 × 2 secular equations within the CNDO /2 approximation. Delocalization and exchange effects are accounted for by expanding the wavefunction on a basis of the aforementioned strictly localized orbitals, instead of conventional atomic orbitals, and solving the corresponding SCF equations. Our method has been applied to the study of large systems. We calculated the electrostatic field of the complex of β-trypsin and basic pancreatic trypsin inhibitor and it has been found that strong field regions more or less coincide with hydration sites. A further potential application of protein electrostatic fields is in NMR spectroscopy. We found a linear correlation between CαH or backbone NH proton chemical shifts and the protein field at the site of the corresponding proton. At last, we propose a simple method to mimic the bulk around atomic clusters modeling crystalline and amorphous silicon. Based on this method we found a linear correlation between atomic net charges and bond angle distortions in silicon clusters with 35 atoms. 相似文献
3.
V. N. Fedoseyev Y. Jading O. C. Jonsson R. Kirchner K. -L. Kratz M. Krieg E. Kugler J. Lettry T. Mehren V. I. Mishin H. L. Ravn T. Rauscher F. Scheerer O. Tengblad P. Van Duppen A. Wöhr 《Zeitschrift für Physik A Hadrons and Nuclei》1995,353(1):9-10
The continuum part of the6Li (a,a)6Li (1.47–2.47 MeV) scattering data at Ea=50 MeV are extracted in two discretized bins. Coupled-channel calculations are carried out coupling the 1+ ground state of6Li with both the resonant, 3+
1 state, and two non-resonant continuum states. The discretized continuum of the6Li (p,p)6Li (1.75–3.25 MeV) scattering data at Ep=65 MeV are also analysed on the same footing. In both the cases the effect of coupling is found to be minimal. 相似文献
4.
5.
A. A. Kulko N. K. Skobelev V. Kroha V. Burjan Z. Hons A. V. Daniel N. A. Demekhina R. Kalpakchieva A. Kugler J. Mrázek Yu. E. Penionzhkevich Š. Piskoř Yu. G. Sobolev E. Šimečková 《Bulletin of the Russian Academy of Sciences: Physics》2011,75(4):538-543
Experimental excitation functions are presented for 45Sc(d, p)46Sc, 45Sc(d, t)44Sc, 45Sc(6He, 5He*)46Sc and 45Sc(6He, α)47Sc reactions at projectile energies near the Coulomb barrier. The obtained excitation functions for reactions 45Sc(d, p)46Sc and 45Sc(6He, 5He*)46Sc have similar behavior and have a maxima near the Coulomb barriers of these reactions. The compilation of the available experimental data, obtained at deuteron- and 6He-energies near the Coulomb barrier, showed that the values of the cross sections at the maxima of the excitation functions obtained in (d, p) reactions and the reactions for one-neutron pickup from the 6He projectiles have a different Z-dependence. 相似文献
6.
V. Yu. Alexakhin M. I. Gostkin K. K. Gudima M. P. Ivanov A. Kugler I. V. Kuznetsov S. I. Merzlyakov C. L. Morris E. A. Pasyuk Yu. E. Penionzhkevich S. Yu. Porokhovoy Yu. G. Sobolev V. D. Toneev 《Physics of Atomic Nuclei》2000,63(10):1673-1678
The inclusive energy spectra and multiplicities of p, d, and t from the reactions 14N(Ag, X), X=p, d, t at E/A=52 MeV are measured. The experimental data are compared with the results obtained within the Dubna version of the cascade model and are analyzed on the basis of the moving-source model. 相似文献
7.
Dr. Jan Nekvinda Michael Kugler Dr. Josef Holub Dr. Suzan El Anwar Dr. Jiří Brynda Klára Pospíšilová Dr. Zdeňka Růžičková Dr. Pavlína Řezáčová Dr. Bohumír Grüner 《Chemistry (Weinheim an der Bergstrasse, Germany)》2020,26(69):16541-16553
Carbonic anhydrase IX (CA IX), a tumor-associated metalloenzyme, represents a validated target for cancer therapy and diagnostics. Herein, we report the inhibition properties of isomeric families of sulfonamidopropyl-dicarba-closo-dodecaboranes group(s) prepared using a new direct five-step synthesis from the corresponding parent cages. The protocol offers a reliable solution for synthesis of singly and doubly substituted dicarba-closo-dodecaboranes with a different geometric position of carbon atoms. The closo-compounds from the ortho- and meta-series were then degraded to corresponding 11-vertex dicarba-nido-undecaborate(1−) anions. All compounds show in vitro enzymatic activity against CA IX in the low nanomolar or subnanomolar range. This is accompanied by clear isomer dependence of the inhibition constant (Ki) and selectivity towards CA IX. Decreasing trends in Ki and selectivity index (SI) values are observed with increasing separation of the cage carbon atoms. Interactions of compounds with the active sites of CA IX were explored with X-ray crystallography, and eight high-resolution crystal structures uncovered the structural basis of inhibition potency and selectivity. 相似文献
8.
FlorianC. Stintzing Florian Kugler Reinhold Carle Jürgen Conrad 《Helvetica chimica acta》2006,89(5):1008-1016
Due to their inherent liability towards highly acidic conditions previously considered to be a prerequisite for data acquisition, betaxanthin structure dereplication by NMR spectroscopy has been scarcely reported and was, hitherto, exclusively based on 1H‐NMR data interpretation. Applying only slightly acidic conditions, we herein report the first 13C‐NMR data of two betaxanthins, i.e., indicaxanthin ( 1 ), isolated from yellow‐orange cactus pear fruits (Opuntia ficus‐indica [L.] Mill . cv. ‘Gialla’), and of miraxanthin V ( 2 ) from yellow Swiss chard petioles (Beta vulgaris L. ssp. cicla [L.] Alef . cv. ‘Bright Lights’), as derived by gHSQC‐ and gHMQC‐NMR experiments and inverse detection. 相似文献
9.
The maximal sharpness of the forward peak in elastic scattering is constrained by unitarity. This is done by minimizing the average of |t|. The data are within 15% of the maximal sharpness. Our bound and an earlier lower bound on the forward slope constitute a severe restriction on the shape of forward peak. 相似文献
10.
Hoefman M Aphecetche L Bacelar JC Delagrange H Descouvemont P Diaz J d'Enterria D van Goethem M Holzmann R Huisman H Kalantar-Nayestanaki N Kugler A Lohner H Marques FM Martinez G Messchendorp JG Ostendorf RW Schadmand S Siemssen RH Simon RS Schutz Y Timmermans R Turrisi R Volkerts M Wagner V Weller H 《Physical review letters》2000,85(7):1404-1407