A5001170379- Protein Structure and Dynamics
- Spectroscopy and Quantum Chemical Studies
- Computational Drug Discovery Methods
- Free Radicals and Antioxidants
- Phase Equilibria and Thermodynamics
- Crystallization and Solubility Studies
- Advanced Thermodynamics and Statistical Mechanics
- Advanced NMR Techniques and Applications
- Advanced Chemical Physics Studies
- Analytical Chemistry and Chromatography
Technische Universität Braunschweig
2017-2020
Thermodynamic properties are often modeled by classical force fields which describe the interactions on atomistic scale. Molecular simulations used for retrieving thermodynamic data from such models, and many simulation techniques computer codes available that purpose. In present round robin study, following fundamental question is addressed: Will different user groups working with obtain coinciding results within statistical uncertainty of their data? A set 24 simple tasks defined solved...
The calculation of solvation free energies ΔGsolv by molecular simulations is great interest as they are linked to other physical properties such relative solubility, partition coefficient, and activity coefficient. However, shortcomings in models can lead deviations from experimental data. Various studies have demonstrated the impact partial charges on energy results. Consequently, methods for aimed at more accurate predictions subject various literature. Here we compare two derive general...
The calculation of Gibbs free energy solvation ΔG is commonly applied to predict the solubility solutes in different solvents. transition path between thermodynamic end states full and non-existent solute–solvent interactions described by spacing intermediate soft-core potential employed scale interactions. choice both, distribution states, has a large impact on simulated ΔG. In this work, we determine hydration for 10 neutral amino acid side chain analogues analyse potentials consistency...
Rational drug design featuring explicit solubility considerations can greatly benefit from molecular dynamics simulations, as they allow for the prediction of Gibbs free energy solvation and thus relative solubilities. In our previous work (A. Mecklenfeld, G. Raabe. J. Chem. Theory Comput. 13 no. 12 (2017) 6266-6274), we have compared results obtained with General Amber Force Field (GAFF) its default restrained electrostatic potential (RESP) partial charges to those by modified implicitly...