Molecular dynamics

Solvent-Environment Dependence of the Excess Chemical Potential and Its Computation Scheme Formulated through Error Minimization
Solvent environment may significantly affect the equilibria involving flexible solute species, such as proteins and polymers. In the …
Stefan Hervø-Hansen, Kazuya Okita, Kento Kasahara, Nobuyuki Matubayasi
Cite DOI
Solvent-Environment Dependence of the Excess Chemical Potential and Its Computation Scheme Formulated through Error Minimization
Free-energy decomposition of salt effects on the solubilities of small molecules and the role of excluded-volume effects
The roles of cations and anions are different in the perturbation on solvation, and thus, the analyses of the separated contributions …
Stefan Hervø-Hansen, Daoyang Lin, Kento Kasahara, Nobuyuki Matubayasi
PDF Cite DOI
Free-energy decomposition of salt effects on the solubilities of small molecules and the role of excluded-volume effects
Salt Effects on Caffeine across Concentration Regimes
Salts affect the solvation thermodynamics of molecules of all sizes; the Hofmeister series is a prime example in which different ions …
Stefan Hervø-Hansen, Jakub Polák, Markéta Tomandlová, Joachim Dzubiella, Jan Heyda, Mikael Lund
PDF Cite DOI
Salt Effects on Caffeine across Concentration Regimes
Counterintuitive Electrostatics upon Metal Ion Coordination to a Receptor with Two Homotopic Binding Sites
The consecutive binding of two potassium ions to a bis(18-crown-6) analogue of Tröger’s base (BCETB) in water was studied by isothermal …
Vidar Aspelin, Anna Lidskog, Carlos Solano Arribas, Stefan Hervø-Hansen, Björn Stenqvist, Richard Chudoba, Kenneth Wärnmark, Mikael Lund
PDF Cite DOI
Counterintuitive Electrostatics upon Metal Ion Coordination to a Receptor with Two Homotopic Binding Sites
Anion–cation contrast of small molecule solvation in salt solutions
The contributions from anions and cations from salt are inseparable in their perturbation of molecular systems by experimental and …
Stefan Hervø-Hansen, Jan Heyda, Mikael Lund, Nobuyuki Matubayasi
PDF Cite DOI
Anion–cation contrast of small molecule solvation in salt solutions
Charge Interactions in a Highly Charge-Depleted Protein
Electrostatic forces are important for protein folding and are favored targets of protein engineering. However, interactions between …
Stefan Hervø-Hansen, Casper Højgaard, Kristoffer Enøe Johansson, Yong Wang, Khadija Wahni, David Young, Joris Messens, Kaare Teilum, Kresten Lindorff-Larsen, Jakob Rahr Winther
Cite DOI
Charge Interactions in a Highly Charge-Depleted Protein
OpenMM Tricks and Guides
Easy development of OpenMM formatted force fields and conversion of AMBER & Gromacs formats to openMM.
Stefan Hervø-Hansen
Last updated on Jul 15, 2022 6 min read
OpenMM Tricks and Guides
Total Description of Intrinsic Amphiphile Aggregation: Calorimetry Study and Molecular Probing
Isothermal titration calorimetry (ITC) is an apt tool for a total thermodynamic description of self-assembly of atypical amphiphiles …
Roberto Fernandez-Alvarez, Žiga Medoš, Zdeněk Tošner, Alexander Zhigunov, Mariusz Uchman, Stefan Hervø-Hansen, Mikael Lund, Marija Bešter-Rogač, Pavel Matějíček
Cite DOI
Total Description of Intrinsic Amphiphile Aggregation: Calorimetry Study and Molecular Probing