Katarzyna B. Koziara

Testing and validation of the Automated Topology Builder (ATB) version 2.0: prediction of hydration free enthalpies

Katarzyna B. Koziara, Martin Stroet, Alpeshkumar K. Malde et al. · Journal of Computer-Aided Molecular Design · 2014 · 510 citations

Thermodynamic Modelling, Automated Topology Builder, Engineering +11

Homochirality in biomineral suprastructures induced by assembly of single-enantiomer amino acids from a nonracemic mixture

Wenge Jiang, Dimitra Athanasiadou, Shaodong Zhang et al. · Nature Communications · 2019 · 37 citations · Full text

Simulation of Crystallization of Biominerals

Raffaella Demichelis, Alicia Schuitemaker, Natalya A. Garcia et al. · Annual Review of Materials Research · 2018 · 30 citations · Full text

Engineering, Mineralization, Biomineralization +12

Optimization of Empirical Force Fields by Parameter Space Mapping: A Single-Step Perturbation Approach

Martin Stroet, Katarzyna B. Koziara, Alpeshkumar K. Malde et al. · Journal of Chemical Theory and Computation · 2017 · 29 citations · Full text

Simulating the binding of key organic functional groups to aqueous calcium carbonate species

Alicia Schuitemaker, Julie Aufort, Katarzyna B. Koziara et al. · Physical Chemistry Chemical Physics · 2021 · 22 citations

Organic Geochemistry, Chemical Engineering, Organic Molecules +15