A unified coarse-grained model of biological macromolecules based on mean-field multipole–multipole interactions

Adam Liwo, Maciej Baranowski, Cezary Czaplewski, +15

Journal of Molecular Modeling

Blind prediction of homo‐ and hetero‐protein complexes: The CASP13‐CAPRI experiment

Marc F. Lensink, Guillaume Brysbaert, Nurul Nadzirin, +102

Proteins Structure Function and Bioinformatics

Structural BioinformaticsBiomolecular Structure PredictionMolecular BiologyCapri Round 46Protein Folding +14

Lessons from application of the UNRES force field to predictions of structures of CASP10 targets

Yi He, Magdalena A. Mozolewska, Paweł Krupa, +10

Proceedings of the National Academy of Sciences

WeFold: A coopetition for protein structure prediction

George Khoury, Adam Liwo, Firas Khatib, +27

Proteins Structure Function and Bioinformatics

Performance of protein-structure predictions with the physics-based UNRES force field in CASP11

Paweł Krupa, Magdalena A. Mozolewska, Marta Wiśniewska, +14

Bioinformatics

Maximum Likelihood Calibration of the UNRES Force Field for Simulation of Protein Structure and Dynamics

Paweł Krupa, Anna Hałabis, Wioletta Żmudzińska, +3

Journal of Chemical Information and Modeling

EngineeringBiomolecular Structure PredictionMolecular BiologyMaximum Likelihood CalibrationAnalytical Ultracentrifugation +19

Plant isoquinoline alkaloids as potential neurodrugs: A comparative study of the effects of benzo[c]phenanthridine and berberine-based compounds on β-amyloid aggregation

Daniela Marasco, Caterina Vicidomini, Paweł Krupa, +7

Chemico-Biological Interactions

β-Amyloid AggregationBerberine-based CompoundsBiochemistryPlant Isoquinoline AlkaloidsMedicine +9

Physics-Based Potentials for the Coupling between Backbone- and Side-Chain-Local Conformational States in the United Residue (UNRES) Force Field for Protein Simulations

Adam K. Sieradzan, Paweł Krupa, Harold A. Scheraga, +2

Journal of Chemical Theory and Computation

EngineeringUnited ResidueProtein AssemblyMolecular BiologyComputational Chemistry +19

Inhibitors or toxins? Large library target-specific screening of fullerene-based nanoparticles for drug design purpose

Lucky Ahmed, Bakhtiyor Rasulev, Supratik Kar, +3

Nanoscale

Properties of monomeric Aβ42 probed by different sampling methods and force fields: Role of energy components

Paweł Krupa, Pham Dinh Quoc Huy, Mai Suan Li

The Journal of Chemical Physics

Biophysical ModelingEnergy ComponentsEngineeringProtein AssemblyMolecular Biology +21