bluuebunny/crossref_metadata_2025_split huggingface dataset:
Molecular mechanics (MM4) study of amines
Authors: Chen Kuo‐Hsiang , Lii Jenn‐Huei , Fan Yi , Allinger Norman L. 
Published: May 2007

AbstractThe MM4 force field has been extended to include aliphatic amines. About 20 amines have been examined to obtain a set of useful molecular mechanics parameters for this class. The vibrational spectra of seven amines (172 frequencies) calculated by MM4 have an overall rms error of 27 cm−1, compared with corresponding MM4 value of 24 cm−1 for alkanes. The rms and signed average errors of the moments of inertia of nine simple amines compared with the experimental data were 0.18% and −0.004%, respectively. The heats of formation of 30 amines were also studied. The MM4 weighted standard deviation is 0.41 kcal/mol, compared with experiment. Electronegativity effects occur in the hydrocarbon portion of an amine from the nitrogen, and are accounted for by including electronegativity induced changes in bond lengths and angles, and induced dipole–dipole interactions in the molecule. Negative hyperconjugation results from the presence of the lone pair of electrons on nitrogen, and leads to the Bohlmann bands in the infrared, and also to strong and unusual geometric changes in the molecules (Bohlmann effect), all of which are fairly well accounted for. The conformational energies in amines appear to be less straightforward than those for most other classes of molecules, apparently because of the Bohlmann effect, and these are probably not yet completely understood. In general, the agreement between the MM4 calculated results and the available data is reasonably good. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2007
All‐atom de novo protein folding with a scalable evolutionary algorithm
Authors: Verma Abhinav , Gopal Srinivasa M. , Oh Jung S. , Lee Kyu H. , Wenzel Wolfgang 
Published: May 2007

AbstractThe search for efficient and predictive methods to describe the protein folding process at the all‐atom level remains an important grand‐computational challenge. The development of multi‐teraflop architectures, such as the IBM BlueGene used in this study, has been motivated in part by the large computational requirements of such studies. Here we report the predictive all‐atom folding of the forty‐amino acid HIV accessory protein using an evolutionary stochastic optimization technique. We implemented the optimization method as a master‐client model on an IBM BlueGene, where the algorithm scales near perfectly from 64 to 4096 processors in virtual processor mode. Starting from a completely extended conformation, we optimize a population of 64 conformations of the protein in our all‐atom free‐energy model PFF01. Using 2048 processors the algorithm predictively folds the protein to a near‐native conformation with an RMS deviation of 3.43 Å in <24 h. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2007
Merging multiconfigurational wavefunctions and correlation functionals to predict magnetic coupling constants
Authors: Pérez‐Jiménez Ángel J. , Pérez‐Jordá José M. , Moreira Ibério de P. R. , Illas Francesc 
Published: May 2007

AbstractWe study the performance of different approaches that combine multiconfigurational wavefunctions with correlation functionals for the calculation of magnetic coupling constants of several materials and molecules. The systems under study include four antiferromagnetic materials: NiO, KNiF3, K2NiF4 and La2CuO4; two biradicals: α‐4‐Dehydrotoluene and 1,1′,5,5′‐Tetramethyl‐6,6′‐dioxo‐3,3′‐biverdazyl; two molecular complexes: [Cu2Cl6]−2 and Copper(II) acetate monohidrate; and the prototypical H‐He‐H system. On average, the best results are obtained with a recently proposed method [Phys. Rev. A 75, 012503 (2007)] that estimates the correlation energy of density functionals from a pair of alternative spin densities built from the natural orbitals and occupation numbers of the multiconfigurational wavefunction. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2007
A self‐contained and portable density functional theory library for use in Ab Initio quantum chemistry programs
Authors: Sałek Paweł , Hesselmann Andreas 
Published: May 2007

AbstractA major unresolved problem of density functional theory is the yet unknown exchange‐correlation functional, which leads to a proliferation of its less or more successful approximations. A practical implementation of these numerous functionals can present a substantial challenge particularly if the higher order functional derivatives are required. We present a systematic method of functional implementation. The method allows a clean handling of a large number of functionals in a mutually independent way. We developed an extensive set of automatic test routines to facilitate functional and derivative testing with respect to the implementation correctness and numerical stability. An integral part of the presented solution is a program for automatic code generation from analytical formulas that uses only freely available tools. Code for evaluation of functionals and their first, second, third, and fourth derivatives can be generated, which accelerates the development, implementation, and testing of new functionals. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2007
Information theoretical measures to analyze trajectories in rational molecular design
Authors: Hamacher K. 
Published: May 2007

AbstractWe develop a new methodology to analyze molecular dynamics trajectories and other time series data from simulation runs. This methodology is based on an information measure of the difference between distributions of various data extract from such simulations. The method is fast as it only involves the numerical integration/summation of the distributions in one dimension while avoiding sampling issues at the same time. The method is most suitable for applications in which different scenarios are to be compared, e.g. to guide rational molecular design. We show the power of the proposed method in an application of rational drug design by reduced model computations on the BH3 motif in the apoptosis inducing BCL2 protein family. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2007
Parallel DFT gradients using the Fourier Transform Coulomb method
Authors: Baker Jon , Wolinski Krzysztof , Pulay Peter 
Published: May 2007

AbstractThe recently described Fourier Transform Coulomb (FTC) algorithm for fast and accurate calculation of Density Functional Theory (DFT) gradients (Füsti‐Molnar, J Chem Phys 2003, 119, 11080) has been parallelized. We present several calculations showing the speed and accuracy of our new parallel FTC gradient code, comparing its performance with our standard DFT code. For that part of the total derivative Coulomb potential that can be evaluated in plane wave space, the current parallel FTC gradient algorithm is up to 200 times faster in total than our classical all‐integral algorithm, depending on the system size and basis set, with essentially no loss in accuracy. Proposed modifications should further improve the overall performance relative to the classical algorithm. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2007
Early sonographic assessment of Budd‐Chiari syndrome after orthotopic liver transplantation
Authors: Zhang Bu‐lin , Hu Bing , Zhu Jia‐an 
Published: May 2007

AbstractBudd‐Chiari syndrome is a rare vascular complication of liver transplantation that may result in loss of the graft and a high mortality risk. Therefore, early diagnosis is extremely important to allow preservation of the graft and improve the prognosis. We describe the sonographic findings in a patient in whom Budd‐Chiari syndrome occurred 2 days after orthotopic liver transplantation. © 2007 Wiley Periodicals, Inc. J Clin Ultrasound, 2007
Vasculogenic impotence as a symptom in late‐onset Buerger's disease
Authors: Yavas Ulas Savas , Calisir Cuneyt , Kaya Tamer 
Published: May 2007

AbstractBuerger's disease, or thromboangiitis obliterans, is a nonatherosclerotic, noninflammatory, segmentally occlusive disease of unclear etiology. We report a case of late‐onset Buerger's disease in a 57‐year‐old man with erectile dysfunction, an uncommon symptom that occurred shortly after intermittent claudication. © 2007 Wiley Periodicals, Inc. J Clin Ultrasound, 2007
W‐shaped diastolic Doppler waveform in the hepatic artery of a patient with acute rejection after living donor liver transplantation
Authors: Sugimoto Hiroyuki , Kiuchi Tetsuya , Nakao Akimasa 
Published: May 2007

AbstractWaveform analysis of arterial Doppler sonography signals is widely used in clinical practice. A characteristic, W‐shaped diastolic waveform has been reported in the renal artery of renal transplant recipients in cases of renal vein thrombosis or severe acute rejection. Although Doppler sonography is widely used for the evaluation of liver transplants, we found no report of this waveform in cases of outflow block or severe acute rejection. We report the case of a patient with an adult living‐donor liver transplant in whom the W‐shaped sign occurred during severe acute rejection with massive liver parenchyma destruction. © 2007 Wiley Periodicals, Inc. J Clin Ultrasound, 2007
Optimal crown–rump length for measuring the nuchal translucency
Authors: Wax Joseph R. , Pinette Michael G. , Cartin Angelina , Blackstone Jacquelyn 
Published: May 2007

AbstractPurpose.To determine the optimal crown–rump length (CRL) for obtaining nuchal translucency (NT) measurements.Methods.Women undergoing NT measurements by NT‐certified sonographers within a combined screening program over an 18‐month period were included in the study if they had a living fetus with a CRL of 45–84 mm. NT measurement success and screen‐positive rates, transvaginal sonography (TVUS) use, and reasons for failed NT measurements were compared in 3 groups by CRL corresponding to 11‐0/7 to 11‐6/7 weeks (45–54 mm), 12‐0/7 to 12‐6/7 weeks (55–66 mm), and 13‐0/7 to 13‐6/7 weeks (67–84 mm).Results.Eight hundred thirty‐seven women aged 34.9 ± 4.9 years underwent 1 to 3 NT measurements at a mean CRL of 59.8 ± 25.0 mm. NT measurements were more successful at 11 and 12 weeks (81.8% and 84.4%) than at 13 weeks (66.9%) (p < 0.001). Screen‐positive and TVUS rates, and reasons for failed NT measurements did not vary by CRL.Conclusion.NT measurements are most successful at CRL 45–66 mm corresponding to sonographically determined gestational ages of 11‐0/7 to 12‐6/7 weeks. © 2007 Wiley Periodicals, Inc. J Clin Ultrasound, 2007
Did Géricault's “Madwoman Obsessed With Gambling” have Parkinson's disease?
Authors: Healy Daniel G. 
Published: May 2007

AbstractGericault's 1822 historical depiction of this madwoman with gambling mania was one of ten paintings commissioned by the Salpetriere to show psychiatric disease in facial appearance (physiognomies). The author speculates on a diagnosis of Parkinson's disease, a disorder only recently described by James Parkinson (1817), but probably already known to French Neurology. © 2007 Movement Disorder Society
GAD antibody positive paraneoplastic stiff person syndrome in a patient with renal cell carcinoma
Authors: McHugh John C. , Murray Brian , Renganathan Radhakrishnan , Connolly Sean , Lynch Tim 
Published: May 2007

AbstractStiff person syndrome (SPS) is an unusual cause of muscle rigidity and spasms. It is believed to have an autoimmune pathogenesis and is associated with autoantibodies to glutamic acid decarboxylase (GAD). Paraneoplastic SPS (PSPS) has been described mainly in relation to breast cancer and is associated with antibodies to amphiphysin. Few reports of PSPS document the finding of GAD autoantibodies. We present the first reported case of anti‐GAD positive PSPS in a 53‐year‐old male with occult renal carcinoma. Clinical benefit was marked following nephrectomy and intravenous immunoglobulin treatment. Renal carcinoma should be considered in patients with SPS. © 2007 Movement Disorder Society
Abnormal affective startle modulation in individuals with psychogenical movement disorder
Authors: Seignourel Paul J. , Miller Kimberly , Kellison Ida , Rodriguez Ramon , Fernandez Hubert H. , Bauer Russell M. , Bowers Dawn , Okun Michael S. 
Published: May 2007

AbstractDespite recent advances, psychogenic movement disorder (PMD) remains a poorly understood phenomenon. Emotional functioning and responsiveness to stress are believed to play a role in the development of psychogenic symptoms, but empirical studies examining emotional responsiveness in PMD and other conversion disorders are lacking. We investigated modulation of the startle eyeblink reflex by affective pictures in 12 patients with PMD and 12 age‐ and education‐matched control participants. Participants viewed positive, neutral, and negative pictures, while eyeblink responses to white noise bursts were recorded. Control participants showed the expected pattern of startle modulation, with significant potentiation by negative pictures and slight (nonsignificant) inhibition by positive pictures. In the PMD group, however, both positive and negative pictures yielded significantly greater startle responses than neutral pictures. Depression and anxiety symptomatology did not correlate with startle modulation, and the two groups did not differ in self‐reported emotional reactions to the pictures. Our findings suggest that individuals with PMD show aversive physiological reactions to positive as well as negative stimuli. Abnormal affective startle modulation may be used to help distinguish between malingering and PMD. Future studies using larger samples are needed to better understand the role of emotions in conversion disorder. © 2007 Movement Disorder Society
Acupuncture for psychogenic movement disorders: Treatment or diagnostic tool?
Authors: Van Nuenen Bart F. L. , Wohlgemuth Marielle , Wong Chung Rudi E. , Abdo Wilson F. , Bloem Bas R. 
Published: May 2007

AbstractPsychogenic movement disorders are common in everyday neurological practice, comprising up to 25% of the patient population in movement disorders clinics. The diagnosis is often difficult, as is illustrated by the high proportion of patients with an organic neurological disease whose movement disorder is misdiagnosed as psychogenic. Here, we describe a woman with a longstanding and treatment‐resistant psychogenic movement disorder that responded dramatically to acupuncture. The diagnostic and therapeutic merits of acupuncture are discussed.
[123I] FP‐CIT spect study in vascular parkinsonism and Parkinson's disease
Authors: Zijlmans Jan , Evans Andrew , Fontes Flavia , Katzenschlager Regina , Gacinovic Svetoslav , Lees Andrew J , Costa Durval 
Published: May 2007

AbstractThere is substantial evidence to support a role for small vessel disease (SVD) as a cause for vascular parkinsonism (VP). Using [123I] FP‐CIT SPECT (single photon emission computed tomography), we have tried to determine whether VP patients have pre‐synaptic dopaminergic function similar to PD patients, and whether the severity of parkinsonian symptoms as well as the levodopa response in VP patients are correlated with pre‐synaptic dopaminergic dysfunction. Thirteen patients fulfilling operational clinical criteria for VP had [123I] FP‐CIT scans. Mean [123I] FP‐CIT uptake in the basal ganglia was significantly lower in VP patients than in healthy controls, and the asymmetry index was not significantly different between these groups. In contrast, compared with the PD group, only the mean asymmetry index was significantly lower in VP patients. None of the parameters measured was significantly different between VP patients who had an insidious onset of parkinsonism (VPi) and those who had an acute onset (VPa). There was a significant correlation between the bilateral basal ganglia FP‐CIT uptake reduction in the VP patients and UPDRS motor scores, but not with the mean % reduction in motor UPDRS after levodopa. We suggest that in the majority of VP patients, pre‐synaptic dopaminergic function is reduced. The presence of a rather symmetrical FP‐CIT uptake in the basal ganglia may help to distinguish VP from PD and could therefore be used as a criterion for the clinical diagnosis of VP. © 2007 Movement Disorder Society
The effect of cutaneous input on intracortical inhibition in focal task‐specific dystonia
Authors: McDonnell Michelle N. , Thompson Philip D. , Ridding Michael C. 
Published: May 2007

AbstractIn normal subjects short interval intracortical inhibition (SICI) is topographically modulated by cutaneous input, which may be important for focusing muscle activation during tasks. In patients with writer's cramp, a task‐specific focal dystonia characterized by inappropriate and excessive muscle activation of the upper limb during certain motor tasks, intracortical inhibition is reduced at rest and lacks the normal topographically‐specific modulation during motor tasks. In the present study we investigated whether cutaneous input modulated SICI in a group of patients with writer's cramp and a control group of subjects. Electromyographic recordings were made from the right first dorsal interosseous (FDI), abductor pollicis brevis (APB), and abductor digiti minimi (ADM) muscles. Brief electrical stimuli were applied to either digit II or digit V with ring electrodes. SICI was investigated using a paired transcranial magnetic stimulation paradigm employing interstimulus intervals of 1–15 ms. Cutaneous input from both digit II and digit V modulated motor evoked potentials and SICI in a topographically‐specific manner in control subjects. In contrast, cutaneous input failed to modulate motor evoked potentials or SICI in the focal hand dystonia patients. These results provide further evidence of abnormal sensorimotor integration in focal hand dystonia. © 2007 Movement Disorder Society
A case of poststreptococcal opsoclonus‐myoclonus syndrome
Authors: Dassan Pooja , Clarke Charles , Sharp David J. 
Published: May 2007

AbstractHigh antistreptococcal antibody titer (ASOT) was measured in a 31‐year‐old Caucasian lady presenting with opsoclonus and myoclonus. She was treated with oral steroids and 8 weeks after the onset of symptoms she had a normal ASOT and only mild residual symptoms. This is one of the first cases of opsoclonus‐myoclonus syndrome developing, following a streptococcal infection in adults. © 2007 Movement Disorder Society
Dynamic changes in localization of chromobox (CBX) family members during the maternal to embryonic transition
Authors: Ruddock‐D'Cruz Nancy T. , Prashadkumar Sivachelvi , Wilson Katrina J. , Heffernan Corey , Cooney Melissa A. , French Andrew J. , Jans David A. , Verma Paul J. , Holland Michael K. 
Published: May 2007

AbstractThe Chromobox domain (Cbx) gene family, consisting of Polycomb and Heterochromatin Protein 1 genes, is involved in transcriptional repression, cell cycle regulation and chromatin remodeling. We report the first study of gene expression and protein localization of the Cbx genes in in vitro produced bovine embryos. All but one gene (Cbx6) were expressed. This was confirmed by immunolocalization for HP1α, β, γ, and Pc2, 3. HP1β was found in the nuclei of embryos from the two‐cell stage onwards, whereas HP1γ showed diffuse cytoplasmic/nuclear localization at the two‐ and eight‐cell stages, and predominantly nuclear localization at the four‐cell stage and the 16‐cell stage onwards. Leptomycin B (LMB), a specific inhibitor of the nuclear export protein CRM‐1 (chromosomal regional maintenance‐1), was found to increase nuclear localization of HP1γ at the eight‐cell stage, and to prevent progression past this stage of embryogenesis. This indicates that HP1γ possesses a CRM‐1‐dependent nuclear export pathway which may represent part of the basis of HP1γ's ability to shuttle between the nucleus and the cytoplasm in dynamic fashion. HP1α was expressed in embryonic nuclei at all stages, but was found to relocalise from euchromatin to heterochromatin during the maternal to embryonic transition (MET). In contrast, Pc2 and Pc3 were evenly distributed between cytoplasm and nucleus until the eight‐ and sixteen‐cell stages or the morula stage, respectively, before relocating preferentially to the cytoplasm. Collectively, the results suggest that dynamic changes of the nuclear‐cytoplasmic and subnuclear distribution of members of the Cbx family may be central to the MET. Mol. Reprod. Dev. 75: 477–488, 2008. © 2007 Wiley‐Liss, Inc.
Identification of de novo BSCL2 Ser90Leu mutation in a Korean family with silver syndrome and distal hereditary motor neuropathy
Authors: Cho Hyun‐Jung , Sung Duk‐Hyun , Ki Chang‐Seok 
Published: May 2007

AbstractMutations in the Berardinelli–Seip congenital lipodystrophy (BSCL2) gene have been identified in families with distal hereditary motor neuropathy (dHMN) and in families with SPG17‐linked Silver syndrome. We studied the first Korean families with clinical features resembling classic Silver syndrome and dHMN type V. Direct sequencing analysis of the BSCL2 gene revealed a Ser90Leu mutation in the proband, a younger sister, and one of two sons of the proband. The clinical patterns in this family include presentation with lower‐limb and hand‐muscle involvement early in the disease course as well as the presence of Babinski signs with nonprogressive mild spastic paraparesis, resembling classic Silver syndrome and dHMN type V. This study reaffirms the clinical phenotype of the disorders associated with a BSCL2 Ser90Leu mutation and describes a genetically proven family with Silver syndrome and dHMN type V in Asia. Muscle Nerve, 2007
Limited expression of slow tonic myosin heavy chain in human cranial muscles
Authors: Sokoloff Alan J. , Li Haiyan , Burkholder Thomas J. 
Published: May 2007

AbstractRecent reports of slow tonic myosin heavy chain (MHCst) in human masticatory and laryngeal muscles suggest that MHCst may have a wider distribution in humans than previously thought. Because of the novelty of this finding, we sought to confirm the presence of MHCst in human masticatory and laryngeal muscles by reacting tissue from these muscles and controls from extraocular, intrafusal, cardiac, appendicular, and developmental muscle with antibodies (Abs) ALD‐58 and S46, considered highly specific for MHCst. At Ab dilutions producing minimal reaction to muscle fibers positive for MHCI, only extraocular, intrafusal, and fetal tongue tissue reacted with Ab S46 had strong immunoreaction in an appreciable number of muscle fibers. In immunoblots, Ab S46, but not Ab ALD‐58, labeled adult extraocular muscles; no other muscles were labeled with either Ab. We conclude that, in humans, Ab S46 has greater specificity for MHCst than does Ab ALD‐58. We suggest that reports of MHCst in human masticatory and laryngeal muscles reflect false‐positive identification of MHCst due to cross‐reactivity of Ab ALD‐58 with another MHC isoform. Muscle Nerve, 2007
Dynamic problems in the theory of the firm
Authors: Wagner H. M. , Whitin T. M. 
Published: May 2007

AbstractThis article was published as Appendix 6 in the second edition (1957) of the book entitled “The Theory of Inventory Management,” by Thomson M. Whitin, in order to reach an audience which might otherwise not be reached in the field of logistics. The Princeton University Press, who publish this book and who are the copyright owners, have granted permission to reprint the above material in the Naval Research Logistics Quarterly.
Loss resulting from the use of incorrect data in computing an optimal inventory policy
Authors: Levy Joel 
Published: May 2007

AbstractExtensive work has been done in deriving the optimum inventory policy for various models based on different assumptions. The following is an attempt to find the cost consequences for two such models of executing a policy computed from erroneous data. Part I treats a case of certain demand. Part II treats a case of demand being a uniformly distributed random variable.