An imbalance in the force: the need for standardized benchmarks for molecular simulation
K Kriz, L Schmidt, AT Andersson, MM Walz… - Journal of Chemical …, 2023 - ACS Publications
Force fields (FFs) for molecular simulation have been under development for more than half
a century. As with any predictive model, rigorous testing and comparisons of models …
a century. As with any predictive model, rigorous testing and comparisons of models …
Dynamic properties of force fields
Molecular-dynamics simulations are increasingly used to study dynamic properties of
biological systems. With this development, the ability of force fields to successfully predict …
biological systems. With this development, the ability of force fields to successfully predict …
Systematic optimization of a fragment-based force field against experimental pure-liquid properties considering large compound families: Application to saturated …
MP Oliveira, M Andrey, SR Rieder, L Kern… - Journal of chemical …, 2020 - ACS Publications
Direct optimization against experimental condensed-phase properties concerning small
organic molecules still represents the most reliable way to calibrate the empirical …
organic molecules still represents the most reliable way to calibrate the empirical …
Structural, rheological and dynamic aspects of hydrogen-bonding molecular liquids: Aqueous solutions of hydrotropic tert-butyl alcohol
J Cerar, A Jamnik, I Pethes, L Temleitner… - Journal of colloid and …, 2020 - Elsevier
Hypothesis The structural details, viscosity trends and dynamic phenomena in t-
butanol/water solutions are closely related on the molecular scales across the entire …
butanol/water solutions are closely related on the molecular scales across the entire …
Influence of the Lennard-Jones combination rules on the simulated properties of organic liquids at optimal force-field parametrization
MP Oliveira, PH Hunenberger - Journal of Chemical Theory and …, 2023 - ACS Publications
We recently introduced the CombiFF scheme [Oliveira et al., J. Chem. Theory Comput. 2020,
16, 7525], an approach for the automated refinement of force-field parameters against …
16, 7525], an approach for the automated refinement of force-field parameters against …
Kirkwood–Buff-derived force field for peptides and proteins: philosophy and development of KBFF20
A new classical nonpolarizable force field, KBFF20, for the simulation of peptides and
proteins is presented. The force field relies heavily on the use of Kirkwood–Buff theory to …
proteins is presented. The force field relies heavily on the use of Kirkwood–Buff theory to …
Molecular dynamics simulations of aqueous solutions of short chain alcohols. Excess properties and the temperature of maximum density
EG Pérez, D González-Salgado, E Lomba - Fluid Phase Equilibria, 2021 - Elsevier
The excess enthalpy h E and excess volume v E of the binary systems {methanol, ethanol, 1-
propanol, 2-propanol, and tert-butanol+ water} over the whole composition range at 298.15 …
propanol, 2-propanol, and tert-butanol+ water} over the whole composition range at 298.15 …
Bind3p: optimization of a water model based on host–guest binding data
J Yin, NM Henriksen, HS Muddana… - Journal of chemical …, 2018 - ACS Publications
We report a water model, Bind3P (Version 0.1), which was obtained by using sensitivity
analysis to readjust the Lennard-Jones parameters of the TIP3P model against experimental …
analysis to readjust the Lennard-Jones parameters of the TIP3P model against experimental …
[HTML][HTML] Exploration and validation of force field design protocols through QM-to-MM mapping
The scale of the parameter optimisation problem in traditional molecular mechanics force
field construction means that design of a new force field is a long process, and sub-optimal …
field construction means that design of a new force field is a long process, and sub-optimal …
1-Butanol as a solvent for efficient extraction of polar compounds from aqueous medium: theoretical and practical aspects
G König, MT Reetz, W Thiel - The Journal of Physical Chemistry …, 2018 - ACS Publications
The extraction of polar molecules from aqueous solution is a challenging task in organic
synthesis. 1-Butanol has been used sporadically as an eluent for polar molecules, but it is …
synthesis. 1-Butanol has been used sporadically as an eluent for polar molecules, but it is …