| Testing and validation of the Automated Topology Builder (ATB) version 2.0: prediction of hydration free enthalpies KB Koziara, M Stroet, AK Malde, AE Mark Journal of computer-aided molecular design 28, 221-233, 2014 | 513 | 2014 |
| Simulation of crystallization of biominerals R Demichelis, A Schuitemaker, NA Garcia, KB Koziara, M De La Pierre, ... Annual Review of Materials Research 48, 327-352, 2018 | 31 | 2018 |
| Optimization of empirical force fields by parameter space mapping: A single-step perturbation approach M Stroet, KB Koziara, AK Malde, AE Mark Journal of chemical theory and computation 13 (12), 6201-6212, 2017 | 27 | 2017 |
| Homochirality in biomineral suprastructures induced by assembly of single-enantiomer amino acids from a nonracemic mixture W Jiang, D Athanasiadou, S Zhang, R Demichelis, KB Koziara, P Raiteri, ... Nature Communications 10 (1), 2318, 2019 | 21 | 2019 |
| Simulating the binding of key organic functional groups to aqueous calcium carbonate species A Schuitemaker, J Aufort, KB Koziara, R Demichelis, P Raiteri, JD Gale Physical Chemistry Chemical Physics 23 (48), 27253-27265, 2021 | 11 | 2021 |
| Development and validation of the force field parameters for drug-like molecules and their applications in structure-based drug design KB Koziara | 3 | 2016 |
| New model for aspartic acid species in aqueous calcium carbonate growth environments: challenges and perspectives A Schuitemaker, K Koziara, P Raiteri, J Gale, R Demichelis Physical Chemistry Chemical Physics, 2024 | | 2024 |
| Computational investigation of the adsorption of aspartic acid on CaCO3 vaterite A Schuitemaker, KB Koziara, P Raiteri, JD Gale, R Demichelis Goldschmidt2021• Virtual• 4-9 July, 2021 | | 2021 |
| Determining the reactivity of steps at the calcite-water interface from computer simulation M De la Pierre, A Schuitemaker, K Koziara, R Demichelis, P Raiteri, ... ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 256, 2018 | | 2018 |
| Validation and Development of the Force Field Parameters for Drug and Drug-Like Molecules KB Koziara, M Stroet, AK Malde, AE Mark Biophysical Journal 108 (2), 158a, 2015 | | 2015 |
| P 25. Development and validation of the Automated Topology Builder parameters for drug-like molecules and their applications in structure based drug design KB Koziara, AK Malde, M Stroet, AE Mark School of Chemistry and Molecular Biosciences, 62, 0 | | |
