| The need to implement FAIR principles in biomolecular simulations R Amaro, J Åqvist, I Bahar, F Battistini, A Bellaiche, D Beltran, PC Biggin, ... arXiv preprint arXiv:2407.16584, 2024 | | 2024 |
| Molecular Modeling of Single-and Double-Hydrocarbon-Stapled Coiled-Coil Inhibitors against Bcr-Abl: Toward a Treatment Strategy for CML MCP Lima, BD Hornsby, CS Lim, TE Cheatham III The Journal of Physical Chemistry B, 2024 | | 2024 |
| Van der Waals parameter scanning with Amber nucleic acid force fields: Revisiting means to better capture the RNA/DNA structure through MD O Love, L Winkler, TE Cheatham III Journal of Chemical Theory and Computation 20 (2), 625-643, 2023 | 3 | 2023 |
| Assessment of A-to B-DNA transitions utilizing the drude polarizable force field L Winkler, R Galindo-Murillo, TE Cheatham III Journal of Chemical Theory and Computation 19 (23), 8955-8966, 2023 | 3 | 2023 |
| Computational Modeling of Stapled Coiled-Coil Inhibitors Against Bcr-Abl: Toward a Treatment Strategy for CML MCP Lima, MBD Hornsby, CS Lim, TE Cheatham III bioRxiv, 2023 | | 2023 |
| AmberTools DA Case, HM Aktulga, K Belfon, DS Cerutti, GA Cisneros, VWD Cruzeiro, ... Journal of chemical information and modeling 63 (20), 6183-6191, 2023 | 232 | 2023 |
| Evaluating the accuracy of the AMBER protein force fields in modeling dihydrofolate reductase structures: misbalance in the conformational arrangements of the flexible loop domains O Love, MC Pacheco Lima, C Clark, S Cornillie, S Roalstad, ... Journal of Biomolecular Structure and Dynamics 41 (13), 5946-5960, 2023 | 4 | 2023 |
| Professionalization of Research Computing and Data: An Expanded Agenda J Cutcher-Gershenfeld, T Battelle, D Brunson, T Cheatham, ... Practice and Experience in Advanced Research Computing, 129-136, 2023 | | 2023 |
| Assessing the Current State of Amber Force Field Modifications for DNA─ 2023 Edition O Love, R Galindo-Murillo, M Zgarbová, J Šponer, P Jurečka, ... Journal of Chemical Theory and Computation 19 (13), 4299-4307, 2023 | 12 | 2023 |
| Benchmarking the Drude polarizable force field using the r (GACC) Tetranucleotide L Winkler, TE Cheatham III Journal of Chemical Information and Modeling 63 (8), 2505-2511, 2023 | 4 | 2023 |
| Structures and Dynamics of DNA Mini-Dumbbells Are Force Field Dependent L Winkler, R Galindo-Murillo, TE Cheatham III Journal of Chemical Theory and Computation 19 (8), 2198-2212, 2023 | 6 | 2023 |
| Systematic Investigation of Tether Length and Phosphorus Configuration in Backbone Constrained Macrocyclic Nucleic Acids to Modulate Binding Kinetics for RNA T Rajasekaran, GC Freestone, R Galindo-Murillo, B Lugato, H Gaus, ... The Journal of Organic Chemistry 88 (6), 3599-3614, 2023 | 2 | 2023 |
| Kollman DA Case, TA Darden, TE Cheatham III, CL Simmerling, J Wang, RE Duke, ... PA, AMBER 8, 2023 | 25 | 2023 |
| Building the Research Innovation Workforce: Challenges and Recommendations from a Virtual Workshop to Advance the Research Computing Community T Hacker, P Smith, D Brunson, L Arafune, T Cheatham, E Deelman Practice and Experience in Advanced Research Computing, 1-7, 2022 | 1 | 2022 |
| Transient Hoogsteen Base Pairs Observed in Unbiased Molecular Dynamics Simulations of DNA R Galindo-Murillo, TE Cheatham III The journal of physical chemistry letters 13 (27), 6283-6287, 2022 | 3 | 2022 |
| Online Content: Physical and Structural Techniques Applied to Nucleic Acids Y Tor, K Gehring, D Fabris, M Egli, AA Korostelev, TD Craggs, A Pyne, ... | | 2022 |
| Riboflavin Stabilizes Abasic, Oxidized G-Quadruplex Structures R Galindo-Murillo, L Winkler, J Ma, F Hanelli, AM Fleming, CJ Burrows, ... Biochemistry 61 (4), 265-275, 2022 | 3 | 2022 |
| Backbone hydrocarbon-constrained nucleic acids modulate hybridization kinetics for RNA T Rajasekaran, GC Freestone, R Galindo-Murillo, B Lugato, L Rico, ... Journal of the American Chemical Society 144 (4), 1941-1950, 2022 | 7 | 2022 |
| Sequence-dependent structural properties of B-DNA: what have we learned in 40 years? G Da Rosa, L Grille, V Calzada, K Ahmad, JP Arcon, F Battistini, G Bayarri, ... Biophysical Reviews, 1-11, 2021 | 23 | 2021 |
| Advancing the workforce that supports computationally and data intensive research P Schmitz, S Yockel, C Mizumoto, T Cheatham, D Brunson Computing in Science & Engineering 23 (5), 19-27, 2021 | 9 | 2021 |
