Polarizable molecular dynamics simulations of ionic liquids: Influence of temperature control von Heid, Esther, Boresch, Stefan, Schröder, Christian

Volltext

Efficiency of alchemical free energy simulations. I. A practical comparison of the exponential formula, thermodynamic integration, and Bennett's acceptance ratio method von Bruckner, Stefan, Boresch, Stefan

Volltext

Transport and dielectric properties of water and the influence of coarse-graining: comparing BMW, SPC/E, and TIP3P models von Braun, Daniel, Boresch, Stefan, Steinhauser, Othmar

Volltext

Absolute Hydration Free Energies of Blocked Amino Acids: Implications for Protein Solvation and Stability von König, Gerhard, Bruckner, Stefan, Boresch, Stefan

Volltext

On Analytical Corrections for Restraints in Absolute Binding Free Energy Calculations von Boresch, Stefan

Volltext

Exploring Routes to Enhance the Calculation of Free Energy Differences via Non-Equilibrium Work SQM/MM Switching Simulations Using Hybrid Charge Intermediates between MM and SQM Le... von Schöller, Andreas, Woodcock, H Lee, Boresch, Stefan

Volltext

Use of Interaction Energies in QM/MM Free Energy Simulations von Hudson, Phillip S, Woodcock, H. Lee, Boresch, Stefan

Volltext

Multiscale Free Energy Simulations: An Efficient Method for Connecting Classical MD Simulations to QM or QM/MM Free Energies Using Non-Boltzmann Bennett Reweighting Schemes von König, Gerhard, Hudson, Phillip S, Boresch, Stefan, Woodcock, H. Lee

Volltext

Common Hits Approach: Combining Pharmacophore Modeling and Molecular Dynamics Simulations von Wieder, Marcus, Garon, Arthur, Perricone, Ugo, Boresch, Stefan, Seidel, Thomas, Almerico, Anna Maria, Langer, Thierry

Volltext

Evaluating the stability of pharmacophore features using molecular dynamics simulations von Wieder, Marcus, Perricone, Ugo, Boresch, Stefan, Seidel, Thomas, Langer, Thierry

Volltext

Computing converged free energy differences between levels of theory via nonequilibrium work methods: Challenges and opportunities von Kearns, Fiona L., Hudson, Phillip S., Woodcock, Henry L., Boresch, Stefan

Volltext

Relative binding free energy calculations with transformato: A molecular dynamics engine-independent tool von Karwounopoulos, Johannes, Wieder, Marcus, Boresch, Stefan

Volltext

Avoiding the van der Waals endpoint problem using serial atomic insertion von Boresch, Stefan, Bruckner, Stefan

Volltext

Comparative Models of GABAA Receptor Extracellular and Transmembrane Domains: Important Insights in Pharmacology and Function von Ernst, Margot, Bruckner, Stefan, Boresch, Stefan, Sieghart, Werner

Volltext

The Good, the Bad, and the Ugly: "HiPen", a New Dataset for Validating (S)QM/MM Free Energy Simulations von Kearns, Fiona L, Warrensford, Luke, Boresch, Stefan, Woodcock, H Lee

Volltext

Efficiency of alchemical free energy simulations. II. Improvements for thermodynamic integration von Bruckner, Stefan, Boresch, Stefan

Volltext

Dummy Atoms in Alchemical Free Energy Calculations von Fleck, Markus, Wieder, Marcus, Boresch, Stefan

Volltext

Alchemical free energy calculations and multiple conformational substates von Leitgeb, Martin, Schröder, Christian, Boresch, Stefan

Volltext

The Role of Bonded Terms in Free Energy Simulations:  1. Theoretical Analysis von Boresch, Stefan, Karplus, Martin

Volltext

Calculations of Absolute Solvation Free Energies with TransformatoApplication to the FreeSolv Database Using the CGenFF Force Field von Karwounopoulos, Johannes, Kaupang, Åsmund, Wieder, Marcus, Boresch, Stefan

Volltext