نتایج جستجو برای: explicit and implicit solvation models

تعداد نتایج: 16933240  

1993
L. Bégin

We present a general scheme for describing ŝu(N)k fusion rules in terms of elementary couplings, using Berenstein-Zelevinsky triangles. A fusion coupling is characterized by its corresponding tensor product coupling (i.e. its Berenstein-Zelevinsky triangle) and the threshold level at which it first appears. We show that a closed expression for this threshold level is encoded in the Berenstein-Z...

Journal: :Entropy 2013
Axel Arnold Konrad Breitsprecher Florian Fahrenberger Stefan Kesselheim Olaf Lenz Christian Holm

Coarse-grained models of soft matter are usually combined with implicit solvent models that take the electrostatic polarizability into account via a dielectric background. In biophysical or nanoscale simulations that include water, this constant can vary greatly within the system. Performing molecular dynamics or other simulations that need to compute exact electrostatic interactions between ch...

Journal: :Journal of chemical theory and computation 2018
Christina C Roggatz Mark Lorch David M Benoit

In this study, we assess the influence of solvation on the accuracy and reliability of isotropic nuclear magnetic shielding calculations for amino acids in comparison to experimental data. We focus particularly on the performance of solvation methods for different protonation states, as biological molecules occur almost exclusively in aqueous solution and are subject to protonation with pH. We ...

2008
Alexey Onufriev

This chapter was originally published in the book Annual Reports in Computational Chemistry, Volume 4. The copy attached is provided by Elsevier for the author’s benefit and for the benefit of the author’s institution, for noncommercial research, and educational use. This includes without limitation use in instruction at your institution, distribution to specific colleagues, and providing a cop...

2002
Yong Peng Ulrich H.E. Hansmann Nelson A. Alves

We study helix-coil transitions in an all-atom model of polyalanine. Molecules of up to length 30 residues are investigated by multicanonical simulations. Results from two implicit solvent models are compared with each other and with that from simulations in gas phase. While the helix-coil transition is in all three models a true thermodynamic phase transition, we find that its strength is redu...

2013
S. K. Ashour M. A. Eltehiwy

Abstract A generalization of the Lomax distribution so-called the transmuted Lomax distribution is proposed and studied. Various structural properties including explicit expressions for the moments, quantiles, and mean deviations of the new distribution are derived. The estimation of the model parameters is performed by maximum likelihood method. We hope that the new distribution proposed here ...

2004
J. Alberto Casas José Ramón Espinosa Irene Hidalgo

We examine the fine-tuning associated to electroweak breaking in Little Higgs scenarios and find it to be always substantial and, generically, much higher than suggested by the rough estimates usually made. This is due to implicit tunings between parameters that can be overlooked at first glance but show up in a more systematic analysis. Focusing on four popular and representative Little Higgs ...

2007
Eduardo J. Álvarez Celso Campos Silvana Gómez Meire Ricardo Quirós Joaquín Huerta Michael Gould

We present several techniques to generate clouds and smoke with cartoon style and sketching obtaining interactive speed for the graphical results. The proposed method allows abstracting the visual and geometric complexity of the gaseous phenomena using a particle system. The abstraction process is made using implicit surfaces, which are used later to calculate the silhouette and obtain the resu...

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