| Rationalization of the membrane permeability differences in a series of analogue cyclic decapeptides J Witek, S Wang, B Schroeder, R Lingwood, A Dounas, HJ Roth, ... Journal of chemical information and modeling 59 (1), 294-308, 2018 | 61 | 2018 |
| An alternative to conventional λ-intermediate states in alchemical free energy calculations: λ-enveloping distribution sampling G Konig, N Glaser, B Schroeder, A Kubincova, PH Hunenberger, ... Journal of chemical information and modeling 60 (11), 5407-5423, 2020 | 19 | 2020 |
| Relative free-energy calculations for scaffold hopping-type transformations with an automated RE-EDS sampling procedure B Ries, K Normak, RG Weiß, S Rieder, EP Barros, C Champion, G König, ... Journal of Computer-Aided Molecular Design 36 (2), 117-130, 2022 | 12 | 2022 |
| Modulation of the passive permeability of semipeptidic macrocycles: N-and C-methylations fine-tune conformation and properties C Comeau, B Ries, T Stadelmann, J Tremblay, S Poulet, U Frohlich, ... Journal of Medicinal Chemistry 64 (9), 5365-5383, 2021 | 12 | 2021 |
| Polar/apolar interfaces modulate the conformational behavior of cyclic peptides with impact on their passive membrane permeability SM Linker, C Schellhaas, B Ries, HJ Roth, M Fouché, S Rodde, S Riniker RSC advances 12 (10), 5782-5796, 2022 | 11 | 2022 |
| Efficient alchemical intermediate states in free energy calculations using λ-enveloping distribution sampling G König, B Ries, PH Hünenberger, S Riniker Journal of Chemical Theory and Computation 17 (9), 5805-5815, 2021 | 10 | 2021 |
| Volume-scaled common nearest neighbor clustering algorithm with free-energy hierarchy RG Weiß, B Ries, S Wang, S Riniker The Journal of Chemical Physics 154 (8), 2021 | 9 | 2021 |
| Application of the rate-equation formulation of ac hopping conductivity to amorphous semiconductors and impurity bands PN Butcher, B Ries Philosophical Magazine B 44 (1), 179-182, 1981 | 9 | 1981 |
| Replica-exchange enveloping distribution sampling using generalized AMBER force-field topologies: Application to relative hydration free-energy calculations for large sets of … SR Rieder, B Ries, K Schaller, C Champion, EP Barros, ... Journal of Chemical Information and Modeling 62 (12), 3043-3056, 2022 | 8 | 2022 |
| Recent developments in multiscale free energy simulations EP Barros, B Ries, L Böselt, C Champion, S Riniker Current Opinion in Structural Biology 72, 55-62, 2022 | 7 | 2022 |
| RestraintMaker: a graph-based approach to select distance restraints in free-energy calculations with dual topology B Ries, S Rieder, C Rhiner, PH Hünenberger, S Riniker Journal of Computer-Aided Molecular Design 36 (3), 175-192, 2022 | 6 | 2022 |
| Accounting for solvation correlation effects on the thermodynamics of water networks in protein cavities EP Barros, B Ries, C Champion, SR Rieder, S Riniker Journal of Chemical Information and Modeling 63 (6), 1794-1805, 2023 | 5 | 2023 |
| Ensembler: a simple package for fast prototyping and teaching molecular simulations B Ries, SM Linker, DF Hahn, G Konig, S Riniker Journal of Chemical Information and Modeling 61 (2), 560-564, 2021 | 5 | 2021 |
| Passing the barrier–How computer simulations can help to understand and improve the passive membrane permeability of cyclic peptides SM Linker, S Wang, B Ries, T Stadelman, S Riniker Chimia 75 (6), 518-521, 2021 | 4 | 2021 |
| Accelerating Alchemical Free Energy Prediction Using a Multistate Method: Application to Multiple Kinases C Champion, R Gall, B Ries, SR Rieder, EP Barros, S Riniker Journal of Chemical Information and Modeling 63 (22), 7133-7147, 2023 | 3 | 2023 |
| Leveraging the sampling efficiency of RE-EDS in OpenMM using a shifted reaction-field with an atom-based cutoff SR Rieder, B Ries, A Kubincová, C Champion, EP Barros, ... The Journal of Chemical Physics 157 (10), 2022 | 3 | 2022 |
| Kartograf: A Geometrically Accurate Atom Mapper for Hybrid-Topology Relative Free Energy Calculations B Ries, I Alibay, DWH Swenson, HM Baumann, MM Henry, JRB Eastwood, ... Journal of Chemical Theory and Computation, 2024 | | 2024 |
| Kartograf: An Accurate Geometry-Based Atom Mapper for Hybrid Topology Relative Free Energy Calculations B Ries, I Alibay, DWH Swenson, HM Baumann, MM Henry, JRB Eastwood, ... | | 2023 |
| Replica-Exchange Enveloping Distribution Sampling: Calculation of Relative Free Energies in GROMOS SR Rieder, B Ries, C Champion, EP Barros, PH Hünenberger, S Riniker Chimia 76 (4), 327-330, 2022 | | 2022 |
| RE-EDS Using GAFF Topologies: Application to Relative Hydration Free-Energy Calculations for Large Sets of Molecules SR Rieder, B Ries, K Schaller, C Champion, EP Barros, ... arXiv preprint arXiv:2204.01396, 2022 | | 2022 |
Sereina RinikerETH Zurichethz.ch의 이메일 확인됨
