Solution chemistry

Simulated Tempering-Enhanced Umbrella Sampling Improves Convergence of Free Energy Calculations of Drug Membrane Permeation
Molecular dynamics simulations have been widely used to study solute permeation across biological membranes. The potential of mean …
Carla F. Sousa, Robert Becker, Claus-Michael Lehr, Olga V. Kalinina, Jochen Hub
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Simulated Tempering-Enhanced Umbrella Sampling Improves Convergence of Free Energy Calculations of Drug Membrane Permeation
Potential of Mean Force Calculations of Solute Permeation Across UT-B and AQP1: A Comparison between Molecular Dynamics and 3D-RISM
Membrane channels facilitate the efficient and selective flux of various solutes across biological membranes. A common approach to …
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Potential of Mean Force Calculations of Solute Permeation Across UT-B and AQP1: A Comparison between Molecular Dynamics and 3D-RISM
Large Influence of Cholesterol on Solute Partitioning into Lipid Membranes
Cholesterol plays an important role in maintaining the correct fluidity and rigidity of the plasma membrane of all animal cells, and …
Christian L. Wennberg, David van der Spoel, Jochen Hub
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Large Influence of Cholesterol on Solute Partitioning into Lipid Membranes
Comment on “Molecular Selectivity in Aquaporin Channels Studied by the 3D-RISM Theory”
Jochen Hub, Bert L. de Groot
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Comment on “Molecular Selectivity in Aquaporin Channels Studied by the 3D-RISM Theory”