scholarly journals ms2: A molecular simulation tool for thermodynamic properties, release 4.0

2021 ◽  
Vol 262 ◽  
pp. 107860
Author(s):  
Robin Fingerhut ◽  
Gabriela Guevara-Carrion ◽  
Isabel Nitzke ◽  
Denis Saric ◽  
Joshua Marx ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
Molecular Simulation ◽  
Simulation Tool

scholarly journals ms2: A molecular simulation tool for thermodynamic properties, new version release

2014 ◽  
Vol 185 (12) ◽  
pp. 3302-3306 ◽  
Author(s):  
Colin W. Glass ◽  
Steffen Reiser ◽  
Gábor Rutkai ◽  
Stephan Deublein ◽  
Andreas Köster ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
Molecular Simulation ◽  
Simulation Tool

scholarly journals ms2: A molecular simulation tool for thermodynamic properties, release 3.0

2017 ◽  
Vol 221 ◽  
pp. 343-351 ◽  
Author(s):  
Gábor Rutkai ◽  
Andreas Köster ◽  
Gabriela Guevara-Carrion ◽  
Tatjana Janzen ◽  
Michael Schappals ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
Molecular Simulation ◽  
Simulation Tool

ms2: A molecular simulation tool for thermodynamic properties

2011 ◽  
Vol 182 (11) ◽  
pp. 2350-2367 ◽  
Author(s):  
Stephan Deublein ◽  
Bernhard Eckl ◽  
Jürgen Stoll ◽  
Sergey V. Lishchuk ◽  
Gabriela Guevara-Carrion ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
Molecular Simulation ◽  
Simulation Tool

scholarly journals Molecular simulation of the water-triolein-oleic acid mixture: Local structure and thermodynamic properties

2018 ◽  
Vol 148 (18) ◽  
pp. 184702 ◽  
Author(s):  
E. Couallier ◽  
A. Riaublanc ◽  
E. David Briand ◽  
B. Rousseau
Keyword(s):  
Oleic Acid ◽  
Thermodynamic Properties ◽  
Molecular Simulation ◽  
Local Structure ◽  
Acid Mixture

scholarly journals Structural-Kinetic-Thermodynamic Relationships Identified from Physics-based Molecular Simulation Models

2017 ◽  
Author(s):  
Joseph F. Rudzinski ◽  
Tristan Bereau
Keyword(s):  
Thermodynamic Properties ◽  
Force Field ◽  
Molecular Simulation ◽  
Simulation Models ◽  
Coarse Grained ◽  
Kinetic Properties ◽  
Coarse Grained Model ◽  
Forbidden Configurations ◽  
Force Field Parameters ◽  
Representative System

Coarse-grained molecular simulation models have provided immense, often general, insight into the complex behavior of condensed-phase systems, but suffer from a lost connection to the true dynamical properties of the underlying system. In general, the physics that is built into a model shapes the free-energy landscape, restricting the attainable static and kinetic properties. In this work, we perform a detailed investigation into the property interrelationships resulting from these restrictions, for a representative system of the helix-coil transition. Inspired by high-throughput studies, we systematically vary force-field parameters and monitor their structural, kinetic, and thermodynamic properties. The focus of our investigation is a simple coarse-grained model, which accurately represents the underlying structural ensemble, i.e., effectively avoids sterically-forbidden configurations. As a result of this built-in physics, we observe a rather large restriction in the topology of the networks characterizing the simulation kinetics. When screening across force-field parameters, we find that structurally-accurate models also best reproduce the kinetics, suggesting structural-kinetic relationships for these models. Additionally, an investigation into thermodynamic properties reveals a link between the cooperativity of the transition and the network topology at a single reference temperature.

Sign in / Sign up

Export Citation Format

Share Document