Coarse-graining entropy, forces, and structures JF Rudzinski, WG Noid The Journal of chemical physics 135 (21), 214101, 2011 | 172 | 2011 |
Influence of Target Concentration and Background Binding on In Vitro Selection of Affinity Reagents J Wang, JF Rudzinski, Q Gong, HT Soh, PJ Atzberger Public Library of Science 7 (8), e43940, 2012 | 93 | 2012 |
Investigation of Coarse-Grained Mappings via an Iterative Generalized Yvon–Born–Green Method JF Rudzinski, WG Noid The Journal of Physical Chemistry B 118 (28), 8295-8312, 2014 | 73 | 2014 |
Bottom-up coarse-graining of peptide ensembles and helix–coil transitions JF Rudzinski, WG Noid Journal of chemical theory and computation 11 (3), 1278-1291, 2015 | 67 | 2015 |
Recent progress towards chemically-specific coarse-grained simulation models with consistent dynamical properties JF Rudzinski Computation 7 (3), 42, 2019 | 63 | 2019 |
The role of many-body correlations in determining potentials for coarse-grained models of equilibrium structure JF Rudzinski, WG Noid The Journal of Physical Chemistry B 116 (29), 8621-8635, 2012 | 58 | 2012 |
BOCS: Bottom-Up Open-Source Coarse-Graining Software NJH Dunn, KM Lebold, MR DeLyser, JF Rudzinski, WG Noid The Journal of Physical Chemistry B, 2017 | 54 | 2017 |
Interpretable embeddings from molecular simulations using Gaussian mixture variational autoencoders YB Varolgüneş, T Bereau, JF Rudzinski Machine Learning: Science and Technology 1 (1), 015012, 2020 | 53 | 2020 |
A generalized-Yvon-Born-Green method for coarse-grained modeling JF Rudzinski, WG Noid The European Physical Journal Special Topics 224 (12), 2193-2216, 2015 | 49 | 2015 |
Scaling behavior and local structure of ion aggregates in single-ion conductors K Lu, JF Rudzinski, WG Noid, ST Milner, JK Maranas Soft Matter 10 (7), 978-989, 2014 | 40 | 2014 |
Communication: Consistent interpretation of molecular simulation kinetics using Markov state models biased with external information JF Rudzinski, K Kremer, T Bereau The Journal of chemical physics 144 (5), 051102, 2016 | 36 | 2016 |
Accurate Structure-Based Coarse Graining Leads to Consistent Barrier-Crossing Dynamics T Bereau, JF Rudzinski Physical Review Letters 121 (25), 256002, 2018 | 30 | 2018 |
Generalized‐Yvon–Born–Green Model of Toluene CR Ellis, JF Rudzinski, WG Noid Macromolecular Theory and Simulations 20 (7), 478-495, 2011 | 30 | 2011 |
NOMAD: A distributed web-based platform for managing materials science research data M Scheidgen, L Himanen, AN Ladines, D Sikter, M Nakhaee, Á Fekete, ... Journal of Open Source Software 8 (90), 5388, 2023 | 25 | 2023 |
Concurrent parametrization against static and kinetic information leads to more robust coarse-grained force fields JF Rudzinski, T Bereau The European Physical Journal Special Topics 225 (8-9), 1373-1389, 2016 | 21 | 2016 |
Extended Ensemble Approach to Transferable Potentials for Low-Resolution Coarse-Grained Models of Ionomers JF Rudzinski, K Lu, ST Milner, JK Maranas, WG Noid Journal of Chemical Theory and Computation 13 (5), 2185-2201, 2017 | 20 | 2017 |
Coarse-grained conformational surface hopping: Methodology and transferability JF Rudzinski, T Bereau The Journal of Chemical Physics 153 (21), 214110, 2020 | 15 | 2020 |
Investigating the Conformational Ensembles of Intrinsically Disordered Proteins with a Simple Physics-Based Model Y Zhao, R Cortes-Huerto, K Kremer, JF Rudzinski The Journal of Physical Chemistry B 124 (20), 4097-4113, 2020 | 13 | 2020 |
Dynamical properties across different coarse-grained models for ionic liquids JF Rudzinski, S Kloth, S Wörner, T Pal, K Kremer, T Bereau, M Vogel Journal of Physics: Condensed Matter 33 (22), 224001, 2021 | 10 | 2021 |
Direct route to reproducing pair distribution functions with coarse-grained models via transformed atomistic cross correlations SJ Wörner, T Bereau, K Kremer, JF Rudzinski The Journal of Chemical Physics 151 (24), 244110, 2019 | 9 | 2019 |