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Journal of Cheminformatics
|
January 22, 2023
Development of an open-source software for isomer enumeration
Salomé R Rieder, Marina P Oliveira, Sereina Riniker, et al.
Journal of Chemical Information and Modeling
|
March 14, 2023
Accounting for Solvation Correlation Effects on the Thermodynamics of Water Networks in Protein Cavities
Emilia P Barros, Benjamin Ries, Candide Champion, et al.
Journal of Chemical Information and Modeling
|
November 10, 2023
Accelerating Alchemical Free Energy Prediction Using a Multistate Method: Application to Multiple Kinases
Candide Champion, René Gall, Benjamin Ries, et al.
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.
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 Chemical Theory and Computation
|
November 4, 2020
Evaluating Classical Force Fields against Experimental Cross-Solvation Free Energies
Sadra Kashefolgheta, Marina P Oliveira, Salomé R Rieder, et al.
Journal of Chemical Theory and Computation
|
October 3, 2022
Comparison of the United- and All-Atom Representations of (Halo)alkanes Based on Two Condensed-Phase Force Fields Optimized against the Same Experimental Data Set
Marina P Oliveira, Yan M H Gonçalves, S Kashef Ol Gheta, et al.
Journal of Chemical Theory and Computation
|
November 24, 2020
Systematic Optimization of a Fragment-Based Force Field against Experimental Pure-Liquid Properties Considering Large Compound Families: Application to Saturated Haloalkanes
Marina P Oliveira, Maurice Andrey, Salomé R Rieder, et al.
Page
of 1
Search research articles
Search
Showing results (1-10 of 9) with videos related to
Sort By:
Page
of 1
Journal of Cheminformatics
|
January 22, 2023
Development of an open-source software for isomer enumeration
Salomé R Rieder, Marina P Oliveira, Sereina Riniker, et al.
Journal of Chemical Information and Modeling
|
March 14, 2023
Accounting for Solvation Correlation Effects on the Thermodynamics of Water Networks in Protein Cavities
Emilia P Barros, Benjamin Ries, Candide Champion, et al.
Journal of Chemical Information and Modeling
|
November 10, 2023
Accelerating Alchemical Free Energy Prediction Using a Multistate Method: Application to Multiple Kinases
Candide Champion, René Gall, Benjamin Ries, et al.
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.
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 Chemical Theory and Computation
|
November 4, 2020
Evaluating Classical Force Fields against Experimental Cross-Solvation Free Energies
Sadra Kashefolgheta, Marina P Oliveira, Salomé R Rieder, et al.
Journal of Chemical Theory and Computation
|
October 3, 2022
Comparison of the United- and All-Atom Representations of (Halo)alkanes Based on Two Condensed-Phase Force Fields Optimized against the Same Experimental Data Set
Marina P Oliveira, Yan M H Gonçalves, S Kashef Ol Gheta, et al.
Journal of Chemical Theory and Computation
|
November 24, 2020
Systematic Optimization of a Fragment-Based Force Field against Experimental Pure-Liquid Properties Considering Large Compound Families: Application to Saturated Haloalkanes
Marina P Oliveira, Maurice Andrey, Salomé R Rieder, et al.
Page
of 1