Building water models: a different approach

S Izadi, R Anandakrishnan… - The journal of physical …, 2014 - ACS Publications
Simplified classical water models are currently an indispensable component in practical
atomistic simulations. Yet, despite several decades of intense research, these models are …

Challenges in process optimization for new feedstocks and energy sources

A Mitsos, N Asprion, CA Floudas, M Bortz… - Computers & Chemical …, 2018 - Elsevier
Current and future challenges of optimization in the process industry are discussed. The gap
between academic research and industrial workflow is analyzed. Moreover, issues arising …

MolMod–an open access database of force fields for molecular simulations of fluids

S Stephan, MT Horsch, J Vrabec, H Hasse - Molecular Simulation, 2019 - Taylor & Francis
The MolMod database is presented, which is openly accessible at http://molmod. boltzmann-
zuse. de and contains intermolecular force fields for over 150 pure fluids at present. It was …

Machine learning directed optimization of classical molecular modeling force fields

BJ Befort, RS DeFever, GM Tow… - Journal of Chemical …, 2021 - ACS Publications
Accurate force fields are necessary for predictive molecular simulations. However,
developing force fields that accurately reproduce experimental properties is challenging …

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

G Rutkai, A Köster, G Guevara-Carrion… - Computer Physics …, 2017 - Elsevier
Abstract A new version release (3.0) of the molecular simulation tool ms 2 (Deublein et al.,
2011; Glass et al. 2014) is presented. Version 3.0 of ms 2 features two additional …

How well does the Lennard-Jones potential represent the thermodynamic properties of noble gases?

G Rutkai, M Thol, R Span, J Vrabec - Molecular Physics, 2017 - Taylor & Francis
ABSTRACT The Lennard-Jones potential as well as its truncated and shifted (rc= 2.5 σ)
variant are applied to the noble gases neon, argon, krypton, and xenon. These models are …

Machine Learning-Guided Adaptive Parametrization for Coupling Terms in a Mixed United-Atom/Coarse-Grained Model for Diphenylalanine Self-Assembly in …

Y Ge, X Wang, Q Zhu, Y Yang, H Dong… - Journal of Chemical …, 2023 - ACS Publications
Precise regulation of the peptide self-assembly into ordered nanostructures with intriguing
properties has attracted intense attention. However, predicting peptide assembly at atomic …

Digitalization in thermodynamics

E Forte, F Jirasek, M Bortz, J Burger… - Chemie Ingenieur …, 2019 - Wiley Online Library
Digitalization is about data and how they are used. This has always been a key topic in
applied thermodynamics. In the present work, the influence of the current wave of …

Configuration-sampling-based surrogate models for rapid parameterization of non-bonded interactions

RA Messerly, SM Razavi, MR Shirts - Journal of Chemical Theory …, 2018 - ACS Publications
In this study, we present an approach for rapid force field parameterization and uncertainty
quantification of the non-bonded interaction parameters for classical force fields. The …

Parametrization of two-center Lennard-Jones plus point-quadrupole force field models by multicriteria optimization

K Stöbener, P Klein, M Horsch, K Küfer, H Hasse - Fluid Phase Equilibria, 2016 - Elsevier
To ensure the quantitative precision and reliability of molecular simulations, force field
models of molecular fluids need to be adjusted to eg experimental data. An optimal …