We extend the effective fragment molecular orbital method (EFMO) into treating fragments connected by covalent bonds. The accuracy of EFMO is compared to FMO and conventional ab initio electronic structure methods for polypeptides including proteins. Errors in energy for RHF and MP2 are within 2 kcal/mol for neutral polypeptides and 6 kcal/mol for charged polypeptides similar to FMO but obtaine...

Recent algorithmic and hardware advances have enabled the application of electronic structure methods to the study of large-scale systems such as proteins with O(10(3)) atoms. Most such methods benefit greatly from the use of reduced basis sets to further enhance their speed, but truly minimal basis sets are well-known to suffer from incompleteness error that gives rise to incorrect description...

A set of weakly interacting spin-1 2 Fermions, confined by a harmonic oscillator potential, and interacting with each other via a contact potential, is a model system which closely represents the physics of a dilute gas of two-component fermionic atoms confined in a magneto-optic trap. In the present work, our aim is to present a Fortran 90 computer program which, using a basis set expansion te...

BACKGROUND Anecdotal reports suggest the incidence of right-sided congestive heart failure (RHF) in feedlot cattle is increasing; however, the rate of occurrence and risk factors are largely unknown. OBJECTIVE The purposes of this study were to evaluate the risk of RHF over time and among feedlots, to characterize some of the risk factors for RHF, and to investigate how risk factors may affec...

The results of ab initio and M N D O calculations of the Cl 2 C = C H O C H 3 , XCOC1 (X = C H 3 , O C H 3 and COC1), 4 C l C 6 H 4 C H 2 C l , (CNC1)3 and PC15 with total optimization of their geometry are presented. The ab initio calculations were executed using Hartree-Fock theory and the split valence basis set 6-31G* (RHF/6-31 G*/ /RHF/6-31G*) . Using the calculated p-orbital populations o...

Molecular interaction between perthiolated [beta]-cyclodextrin (CD) and the guests molecules adamantaneacetic acid (AD) and ferroceneacetic acid (FC); and the effect of the interaction on the electron transition of CD anchored particles Ning, Ming, "Molecular interaction between perthiolated [beta]-cyclodextrin (CD) and the guests molecules adamantaneacetic acid (AD) and ferroceneacetic acid (F...

Learning based image super-resolution method is used to reconstruct high-frequency (HF) details from the prior model trained by a set of high-(HR) and low-resolution (LR) image patches. In this paper, newly proposed novel image superresolution method via dual-dictionary learning and sparse representation, which consists of the main dictionary learning and the residual dictionary learning, to re...

Right-heart failure (RHF) due to pulmonary hypertension, more commonly known as brisket disease or high altitude disease, is a complex disease that is becomingly increasing problematic for the cattle industry–regardless of altitude. The disease became known as high altitude disease because until the mid-1960s RHF was only reported at altitudes over 7,000 ft. Today, RHF is still problematic in h...

The development of right heart failure (RHF) is characterized by alterations of right ventricle (RV) structure and function, but the mechanisms of RHF remain still unknown. Thus, understanding the RHF is essential for improved therapies. Therefore, identification by quantitative proteomics of targets specific to RHF may have therapeutic benefits to identify novel potential therapeutic targets. ...