نتایج جستجو برای: berne
تعداد نتایج: 612 فیلتر نتایج به سال:
We derive exact expressions for the forces and torques between biaxial molecules interacting via the RE-squared potential, a recent variant of the Gay-Berne potential. Moreover, efficient routines have been provided for rigid body MD simulations, resulting in 1.6 times speedup compared to the two-point finite difference approach. It has also been shown that the time cost of a MD simulation will...
Comment on “Urea-Mediated Protein Denaturation: A Consensus View” Ruhong Zhou,* Jingyuan Li, Lan Hua, Zaixing Yang, and B. J. Berne* IBM Thomas J. Watson Research Center, Yorktown Heights, New York 10598, United States Department of Chemistry, Columbia University, New York, New York 10027, United States Department of Pharmaceutical Chemistry, University of California at San Francisco, San Franc...
Introduction Acute pancreatitis is followed by complications in between 12% (Trapnell, 1971) and 38% (Lukash, 1967) of cases. Colonic complications are rare but include spasm (Schwartz and Nadelhaft, 1957), stenosis with or without obstruction (Miln and Barclay, 1952), pancreatico-colonic fistula (Berne and Edmondson, 1966), necrosis (Katz, Dorman and Aufses, 1974) and perforation (Gatch and Br...
We have investigated energy transfer between solute molecules in systems of discotic Gay-Berne molecules forming columnar as well as isotropic and nematic mesophases, employing computer experiments that combine Monte Carlo simulations of the phase structure and a stochastic approach to the transfer. The time-dependent excitation probability and the mean square displacement of the initial excita...
Affiliations: TB Competence Center, Swiss Lung Association, Berne, Switzerland. Division of Pulmonary and Critical Care Medicine, San Francisco General Hospital, University of California San Francisco, San Francisco, CA, USA. Curry International Tuberculosis Center, San Francisco General Hospital, University of California San Francisco, San Francisco, CA, USA. Clinical Epidemiology and Medical ...
We present a Monte Carlo molecular simulation method that calculates the helical twisting power of a chiral molecule by sampling intermolecular torques. The approach is applied to an achiral nematic liquid crystalline system, composed of Gay-Berne particles, that is doped with chiral molecules. Calculations are presented for six chiral dopant molecules and the results show a good correlation wi...
E Delaporte ([email protected])1, E Jeannot2,3, P Sudre1, C A Wyler Lazarevic2, J L Richard4, P Chastonay3 1. Epidemiology and Communicable Diseases Section, Cantonal Health Service, General Directorate for Health, Department of Regional Affairs, Economy and Health, Geneva, Switzerland 2. Youth Health Service, Department of Education, Geneva, Switzerland 3. Institute of Social and ...
Authors/Task Force Members: Lars Rydén*(ESC Chairperson) (Sweden), Peter J. Grant* (EASD Chairperson) (UK), Stefan D. Anker (Germany), Christian Berne (Sweden), Francesco Cosentino (Italy), Nicolas Danchin (France), Christi Deaton (UK), Javier Escaned (Spain), Hans-Peter Hammes (Germany), Heikki Huikuri (Finland), Michel Marre (France), Nikolaus Marx (Germany), Linda Mellbin (Sweden), Jan Oster...
We present molecular dynamics simulation measurements of the viscosities of the Gay-Berne phenomenological model of liquid crystals in the nematic and isotropic phases. The temperature-dependence of the rotational and shear viscosities, including the nonmonotonic behavior of one shear viscosity, are in good agreement with experimental data. The bulk viscosities are significantly larger than the...
We present the results of molecular dynamics simulations of the Gay-Berne model of liquid crystals, supercooled from the nematic phase. We find a glass transition to a metastable phase with nematic order and frozen translational and orientational degrees of freedom. For fast quench rates the local structure is nematic-like, while for slower quench rates smectic order is present as well. 61.30.-...
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