نتائج البحث

Accounting for Solvation Correlation Effects on the Thermodynamics of Water Networks in Protein Cavities

• Authors : Barros, Emilia P.; Ries, Benjamin; id_orcid:0 000-0002-0945-8304

• Source: Journal of Chemical Information and Modeling, 63 (6)

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Replica-Exchange Enveloping Distribution Sampling Using Generalized AMBER Force-Field Topologies: Application to Relative Hydration Free-Energy Calculations for Large Sets of Molecules

• Authors : Rieder, Salomé R.; Ries, Benjamin; id_orcid:0 000-0002-0945-8304

• Source: Journal of Chemical Information and Modeling, 62 (12)

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Replica-Exchange Enveloping Distribution Sampling: Calculation of Relative Free Energies in GROMOS

• Authors : Rieder, Salomé R.; Ries, Benjamin; id_orcid:0 000-0002-0945-8304

Subjects: Computational chemistry; Free energy; RE-EDS

• Source: Chimia, 76 (4)

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Polar/apolar interfaces modulate the conformational behavior of cyclic peptides with impact on their passive membrane permeability

• Authors : Linker, Stephanie M.; Schellhaas, Christian; Ries, Benjamin

• Source: RSC Advances, 12 (10)

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RestraintMaker: a graph-based approach to select distance restraints in free-energy calculations with dual topology

• Authors : Ries, Benjamin; id_orcid:0 000-0002-0945-8304; Rieder, Salomé

Subjects: Molecular dynamics; Free energy calculation; Protein-ligand binding

• Source: Journal of Computer-Aided Molecular Design, 36 (3)

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Relative free-energy calculations for scaffold hopping-type transformations with an automated RE-EDS sampling procedure

• Authors : Ries, Benjamin; id_orcid:0 000-0002-0945-8304; Normak, Karl

Subjects: Molecular dynamics; Free energy calculation; Protein-ligand binding

• Source: Journal of Computer-Aided Molecular Design, 36 (2)

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Recent developments in multiscale free energy simulations

• Authors : Barros, Emilia P.; Ries, Benjamin; id_orcid:0 000-0002-0945-8304

• Source: Current Opinion in Structural Biology, 72

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Modulation of the Passive Permeability of Semipeptidic Macrocycles: N- And C-Methylations Fine-Tune Conformation and Properties

• Authors : Comeau, Christian; Ries, Benjamin; id_orcid:0 000-0002-0945-8304

• Source: Journal of Medicinal Chemistry, 64 (9)

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A perspective on virtual events during the corona pandemic exemplified by the CareerTrack with IBM research Europe – Zurich

• Authors : Ries, Benjamin; id_orcid:0 000-0002-0945-8304; Völker, Laura A.

• Source: Chimia, 75 (6)

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Passing the barrier – How computer simulations can help to understand and improve the passive membrane permeability of cyclic peptides

• Authors : Linker, Stephanie M.; Wang, Shuzhe; Ries, Benjamin

Subjects: Cyclic peptides; Kinetic modelling; Membrane permeability

• Source: Chimia, 75 (6)

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