Search research articles
Contact Us
Filters
Showing results (11-20 of 22) with videos related to
Page
of 3
Sort By:
Chimia
|
December 9, 2023
Replica-Exchange Enveloping Distribution Sampling: Calculation of Relative Free Energies in GROMOS
Salomé R Rieder, Benjamin Ries, Candide Champion, et al.
RSC Advances
|
April 15, 2022
Polar/apolar interfaces modulate the conformational behavior of cyclic peptides with impact on their passive membrane permeability
Stephanie M Linker, Christian Schellhaas, Benjamin Ries, et al.
Journal of Chemical Information and Modeling
|
June 8, 2022
Replica-Exchange Enveloping Distribution Sampling Using Generalized AMBER Force-Field Topologies: Application to Relative Hydration Free-Energy Calculations for Large Sets of Molecules
Salomé R Rieder, Benjamin Ries, Kay Schaller, et al.
The Journal of Chemical Physics
|
September 15, 2022
Leveraging the sampling efficiency of RE-EDS in OpenMM using a shifted reaction-field with an atom-based cutoff
Salomé R Rieder, Benjamin Ries, Alžbeta Kubincová, et al.
Journal of Computer-Aided Molecular Design
|
January 3, 2022
Relative free-energy calculations for scaffold hopping-type transformations with an automated RE-EDS sampling procedure
Benjamin Ries, Karl Normak, R Gregor Weiß, et al.
Journal of Chemical Theory and Computation
|
February 8, 2024
Kartograf: A Geometrically Accurate Atom Mapper for Hybrid-Topology Relative Free Energy Calculations
Benjamin Ries, Irfan Alibay, David W H Swenson, et al.
Journal of Chemical Information and Modeling
|
November 6, 2024
Konnektor: A Framework for Using Graph Theory to Plan Networks for Free Energy Calculations
Benjamin Ries, Richard J Gowers, Hannah M Baumann, et al.
ACS Chemical Biology
|
January 5, 2026
Small Molecule-Controlled Gene Expression: Design of Drug-like High-Affinity Modulators of a Custom-Made Riboswitch
Vera Hedwig, Maike Spöring, Gary Aspnes, et al.
The Journal of Physical Chemistry. B
|
February 20, 2025
IMERGE-FEP: Improving Relative Free Energy Calculation Convergence with Chemical Intermediates
Linde Schoenmaker, Daan A Jiskoot, Jenke Scheen, et al.
Journal of Medicinal Chemistry
|
March 22, 2021
Modulation of the Passive Permeability of Semipeptidic Macrocycles: N- and C-Methylations Fine-Tune Conformation and Properties
Christian Comeau, Benjamin Ries, Thomas Stadelmann, et al.
Page
of 3
Search research articles
Search
Showing results (11-20 of 22) with videos related to
Sort By:
Page
of 3
Chimia
|
December 9, 2023
Replica-Exchange Enveloping Distribution Sampling: Calculation of Relative Free Energies in GROMOS
Salomé R Rieder, Benjamin Ries, Candide Champion, et al.
RSC Advances
|
April 15, 2022
Polar/apolar interfaces modulate the conformational behavior of cyclic peptides with impact on their passive membrane permeability
Stephanie M Linker, Christian Schellhaas, Benjamin Ries, et al.
Journal of Chemical Information and Modeling
|
June 8, 2022
Replica-Exchange Enveloping Distribution Sampling Using Generalized AMBER Force-Field Topologies: Application to Relative Hydration Free-Energy Calculations for Large Sets of Molecules
Salomé R Rieder, Benjamin Ries, Kay Schaller, et al.
The Journal of Chemical Physics
|
September 15, 2022
Leveraging the sampling efficiency of RE-EDS in OpenMM using a shifted reaction-field with an atom-based cutoff
Salomé R Rieder, Benjamin Ries, Alžbeta Kubincová, et al.
Journal of Computer-Aided Molecular Design
|
January 3, 2022
Relative free-energy calculations for scaffold hopping-type transformations with an automated RE-EDS sampling procedure
Benjamin Ries, Karl Normak, R Gregor Weiß, et al.
Journal of Chemical Theory and Computation
|
February 8, 2024
Kartograf: A Geometrically Accurate Atom Mapper for Hybrid-Topology Relative Free Energy Calculations
Benjamin Ries, Irfan Alibay, David W H Swenson, et al.
Journal of Chemical Information and Modeling
|
November 6, 2024
Konnektor: A Framework for Using Graph Theory to Plan Networks for Free Energy Calculations
Benjamin Ries, Richard J Gowers, Hannah M Baumann, et al.
ACS Chemical Biology
|
January 5, 2026
Small Molecule-Controlled Gene Expression: Design of Drug-like High-Affinity Modulators of a Custom-Made Riboswitch
Vera Hedwig, Maike Spöring, Gary Aspnes, et al.
The Journal of Physical Chemistry. B
|
February 20, 2025
IMERGE-FEP: Improving Relative Free Energy Calculation Convergence with Chemical Intermediates
Linde Schoenmaker, Daan A Jiskoot, Jenke Scheen, et al.
Journal of Medicinal Chemistry
|
March 22, 2021
Modulation of the Passive Permeability of Semipeptidic Macrocycles: N- and C-Methylations Fine-Tune Conformation and Properties
Christian Comeau, Benjamin Ries, Thomas Stadelmann, et al.
Page
of 3