The crystal structure of rabbit muscle creatine kinase, solved at 2.35 A resolution by X-ray diffraction methods, clearly identified the active site with bound sulfates surrounded by a constellation of arginine residues. The putative binding site of creatine, which is occupied by a sulfate group in this analysis, has been tentatively identified. The dimeric interface of the enzyme is held toget...

Recent advances in advanced quantum chemistry and quantum chemistry interfaced with model potentials are discussed, with the primary focus on new scalable implementations in the GAMESS electronic structure suite of programs. Applications to solvent effects and surface science are discussed.

In the Postgenom era one of the remaining major challenges is the detailed understanding of protein networks within the living cell. Currently, there is a large gap between the detailed understanding of proteins in vitro and their description in interaction pathway maps in systems biology. In order to contribute to a more detailed understanding of protein interactions a combined approach of x-r...

In this paper we propose a class of efficient Generalized Method-of-Moments (GMM) algorithms for computing parameters of the Plackett-Luce model, where the data consists of full rankings over alternatives. Our technique is based on breaking the full rankings into pairwise comparisons, and then computing parameters that satisfy a set of generalized moment conditions. We identify conditions for t...

Ru(II) "piano-stool" complexes belong to group of biologically active metallocomplexes with promising anticancer activity. In this study, we investigate the reaction mechanism of [(η(6)-benzene)Ru(II)(en)(H(2)O)](2+) (en = ethylenediamine) complex binding to DNA by hybrid QM/MM computational techniques. The reaction when the Ru(II) complex is coordinated on N7-guanine from major groove is explo...

Gili Ketapang merupakan pulau kecil yang secara administratif masuk dalam wilayah Kecamatan Sumberasih Kabupaten Probolinggo, dengan mayoritas masyarakatnya bermata pencaharian sebagai nelayan. Pengelolaan sampah di lingkungan sekitar dianggap masih minim sehingga terlihat jelas banyaknya berserakan bibir pantai berjarak dekat pemukiman. Sampah plastik akan mengalami degradasi menjadi lebih dar...

The crystal structure of human muscle creatine kinase has been determined by the molecular-replacement method and refined at 3.5A resolution. The structures of both the monomer and the dimer closely resemble those of the other known structures in the creatine kinase family. Two types of dimers, one with a non-crystallographic twofold symmetry axis and the other with a crystallographic twofold s...

The mathematical formalisms for classical and quantum physics look nothing alike. This is surely one reason why physics students find it difficult to learn quantum mechanics. It is surely also one of the reasons why QM fascinates philosophers — because its formalism seems to resist comparison with the formalism of classical physics. Our goal: We want to overcome this situation of apparent Kuhni...

In this work, we have tested 30 different adsorption situations in several coverage scenarios for the 1-amino-3-cyclopentene (ACP) molecule on the Si(100) surface. We have used a five-spot testing zone inserted in the high-level part of a quantum-mechanical/quantum-mechanical study performed in a big cluster. By defining several different scenarios, each one with a typical adsorption energy, we...