Self-optimized construction of transition rate matrices from accelerated atomistic simulations with Bayesian uncertainty quantification

A massively parallel method to build large transition rate matrices from temperature accelerated molecular dynamics trajectories is presented. Bayesian Markov model analysis is used to estimate the expected residence time in the known state space, providing crucial uncertainty quantification for higher scale simulation schemes such as kinetic Monte Carlo or cluster dynamics. The estimators are additionally used to optimize where exploration is performed and the degree of temperature ac- celeration on the fly, giving an autonomous, optimal procedure to explore the state space of complex systems. The method is tested against exactly solvable models and used to explore the dynamics of C15 interstitial defects in iron. Our uncertainty quantification scheme allows for accurate modeling of the evolution of these defects over timescales of several seconds.Comment: 14 pages, 7 figure

The Targeting of the atToc159 Preprotein Receptor to the Chloroplast Outer Membrane is Mediated by its GTPase Domain and is Regulated by GTP

The multimeric translocon at the outer envelope membrane of chloroplasts (Toc) initiates the recognition and import of nuclear-encoded preproteins into chloroplasts. Two Toc GTPases, Toc159 and Toc33/34, mediate preprotein recognition and regulate preprotein translocation. Although these two proteins account for the requirement of GTP hydrolysis for import, the functional significance of GTP binding and hydrolysis by either GTPase has not been defined. A recent study indicates that Toc159 is equally distributed between a soluble cytoplasmic form and a membrane-inserted form, raising the possibility that it might cycle between the cytoplasm and chloroplast as a soluble preprotein receptor. In the present study, we examined the mechanism of targeting and insertion of the Arabidopsis thaliana orthologue of Toc159, atToc159, to chloroplasts. Targeting of atToc159 to the outer envelope membrane is strictly dependent only on guanine nucleotides. Although GTP is not required for initial binding, the productive insertion and assembly of atToc159 into the Toc complex requires its intrinsic GTPase activity. Targeting is mediated by direct binding between the GTPase domain of atToc159 and the homologous GTPase domain of atToc33, the Arabidopsis Toc33/34 orthologue. Our findings demonstrate a role for the coordinate action of the Toc GTPases in assembly of the functional Toc complex at the chloroplast outer envelope membrane

CO adsorption on Pt induced Ge nanowires

Using density functional theory, we investigate the possible adsorption sites of CO molecules on the recently discovered Pt induced Ge nanowires on Ge(001). Calculated STM images are compared to experimental STM images to identify the experimentally observed adsorption sites. The CO molecules are found to adsorb preferably onto the Pt atoms between the Ge nanowire dimer segments. This adsorption site places the CO in between two nanowire dimers, pushing them outward, blocking the nearest equivalent adsorption sites. This explains the observed long-range repulsive interaction between CO molecules on these Pt induced nanowires.Comment: 12 pages, 10 figure

Pengaruh Orang, Bukti Fisik dan Proses terhadap Kepuasan Konsumen Hypermart Manado Town Square

The study titled Influence People, Physical Evidence and Process Against Consumer Satisfaction Hypermart Manado Town Square aims to determine the effect on the customer satisfaction, the influence of physical evidence to customer satisfaction, how to influence the process of consumer satisfaction, how Influence People, Physical Evidence and Process together on customer satisfaction, and where the most dominant variable from person, physical evidence, and prosess to customer satisfaction Hypermart Manado Town Square. The results showed that the variable effect of 12.8 % on customer satisfaction, pyhysical evidence variable effect by 21.8 % on customer satisfaction, process variables influence of 27.3 % on customer satisfaction, the variables, physical evidence, and process together provide the effect of 35.6 % on customer satisfaction Hypermart Manado Town Square, the result of partial test of the coefficient of determination is obtained that the process variable ( X3 ) that are the dominant influence. Manajemen must add him to the training of employees, give more attention in terms of direct physical can be enjoyed by consumer, and should pay more attention to the end of the service to consumers Hypermart Manado Town Square

Delik Percobaan sebagai Delik Selesai dalam Tindak Pidana Korupsi

Tujuan dilakukannya penelitian ini adalah untuk mengetahui bagaimana tentang percobaan menurut Pasal 53 KUHP dan bagaimana sistem pemidanaan terhadap delik percobaan dalam tindak pidana korupsi, yang dengan menggunakan metode penelitian hukum normative disimpulkan bahwa: Pada dasarnya konsep delik percobaan dalam lapangan hukum pidana terbagi menjadi tiga macam, yaitu percobaan selesai (voltooide poging atau delit manque), percobaan terhenti atau terhalang (geschorste poging), dan percobaan berkualifikasi (gequalificeerde poging). Bentuk delik percobaan dalam tindak pidana korupsi merupakan kategori delik yang selesai atau voltooide poging. Hal tersebut ditegaskan sendiri dari rumusan (inti) delik, dimana ancaman pidana dalam Pasal 15 Undang-undang Nomor 31 tahun 1999 jo Undang-undang Nomor 20 Tahun 2001 tentang Pemberantasan Tindak Pidana Korupsi disamakan dengan ancaman pidana bagi pembuat delik selesai, atau dapat dikatakan bahwa bentuk atau wujud dari delik percobaan dalam tindak pidana korupsi merupakan delik yang terlaksana secara sempurna. Pengaturanya tetap dalam ketentuan Buku I KUHP tentang ketentuan umum yang merupakan acuan bagi ketentuan pidana di luar KUHP. Dalam undang-undang tindak pidana korupsi Perumusan ancaman pidana tunggal dan alternatif tidak ditemukan, di mana Perumusan ancaman pidana dalam undang-undang korupsi seluruhnya dirumuskan secara kumulatif-alternatif