Stebėti
Paweł Krupa
Paweł Krupa
Institute of Physics Polish Academy of Sciences
Patvirtintas el. paštas etoh.chem.univ.gda.pl
Pavadinimas
Cituota
Cituota
Metai
A unified coarse-grained model of biological macromolecules based on mean-field multipole–multipole interactions
A Liwo, M Baranowski, C Czaplewski, E Gołaś, Y He, D Jagieła, P Krupa, ...
Journal of molecular modeling 20, 1-15, 2014
1432014
Blind prediction of homo‐and hetero‐protein complexes: The CASP13‐CAPRI experiment
MF Lensink, G Brysbaert, N Nadzirin, S Velankar, RAG Chaleil, T Gerguri, ...
Proteins: Structure, Function, and Bioinformatics 87 (12), 1200-1221, 2019
1172019
WeFold: a coopetition for protein structure prediction
GA Khoury, A Liwo, F Khatib, H Zhou, G Chopra, J Bacardit, LO Bortot, ...
Proteins: Structure, Function, and Bioinformatics 82 (9), 1850-1868, 2014
742014
Lessons from application of the UNRES force field to predictions of structures of CASP10 targets
Y He, MA Mozolewska, P Krupa, AK Sieradzan, TK Wirecki, A Liwo, ...
Proceedings of the National Academy of Sciences 110 (37), 14936-14941, 2013
692013
Physics-based potentials for the coupling between backbone-and side-chain-local conformational states in the united residue (UNRES) force field for protein simulations
AK Sieradzan, P Krupa, HA Scheraga, A Liwo, C Czaplewski
Journal of chemical theory and computation 11 (2), 817-831, 2015
522015
Performance of protein-structure predictions with the physics-based UNRES force field in CASP11
P Krupa, MA Mozolewska, M Wiśniewska, Y Yin, Y He, AK Sieradzan, ...
Bioinformatics 32 (21), 3270-3278, 2016
492016
Maximum likelihood calibration of the UNRES force field for simulation of protein structure and dynamics
P Krupa, A Hałabis, W Zmudzinska, S Ołdziej, HA Scheraga, A Liwo
Journal of chemical information and modeling 57 (9), 2364-2377, 2017
412017
Improvement of the treatment of loop structures in the UNRES force field by inclusion of coupling between backbone-and side-chain-local conformational states
P Krupa, AK Sieradzan, S Rackovsky, M Baranowski, S Ołdziej, ...
Journal of chemical theory and computation 9 (10), 4620-4632, 2013
382013
Plant isoquinoline alkaloids as potential neurodrugs: A comparative study of the effects of benzo [c] phenanthridine and berberine-based compounds on β-amyloid aggregation
D Marasco, C Vicidomini, P Krupa, F Cioffi, PDQ Huy, MS Li, D Florio, ...
Chemico-biological interactions 334, 109300, 2021
362021
Molecular modeling of the binding modes of the iron‐sulfur protein to the Jac1 co‐chaperone from Saccharomyces cerevisiae by all‐atom and coarse‐grained …
MA Mozolewska, P Krupa, HA Scheraga, A Liwo
Proteins: Structure, Function, and Bioinformatics 83 (8), 1414-1426, 2015
352015
Properties of monomeric Aβ42 probed by different sampling methods and force fields: Role of energy components
P Krupa, PD Quoc Huy, MS Li
The Journal of chemical physics 151 (5), 2019
322019
Inhibitors or toxins? Large library target-specific screening of fullerene-based nanoparticles for drug design purpose
L Ahmed, B Rasulev, S Kar, P Krupa, MA Mozolewska, J Leszczynski
Nanoscale 9 (29), 10263-10276, 2017
312017
Structure and physicochemical properties of the Aβ42 tetramer: multiscale molecular dynamics simulations
HL Nguyen, P Krupa, NM Hai, HQ Linh, MS Li
The Journal of Physical Chemistry B 123 (34), 7253-7269, 2019
292019
Prediction of protein structure with the coarse‐grained UNRES force field assisted by small X‐ray scattering data and knowledge‐based information
AS Karczyńska, MA Mozolewska, P Krupa, A Giełdoń, A Liwo, ...
Proteins: Structure, Function, and Bioinformatics 86, 228-239, 2018
272018
An analysis and evaluation of the WeFold collaborative for protein structure prediction and its pipelines in CASP11 and CASP12
C Keasar, LJ McGuffin, B Wallner, G Chopra, B Adhikari, D Bhattacharya, ...
Scientific reports 8 (1), 9939, 2018
232018
Evaluation of the scale-consistent UNRES force field in template-free prediction of protein structures in the CASP13 experiment
EA Lubecka, AS Karczyńska, AG Lipska, AK Sieradzan, K Ziȩba, ...
Journal of Molecular Graphics and Modelling 92, 154-166, 2019
212019
Scale-consistent approach to the derivation of coarse-grained force fields for simulating structure, dynamics, and thermodynamics of biopolymers
A Liwo, C Czaplewski, AK Sieradzan, EA Lubecka, AG Lipska, Ł Golon, ...
Progress in Molecular Biology and Translational Science 170, 73-122, 2020
202020
Use of the UNRES force field in template-assisted prediction of protein structures and the refinement of server models: Test with CASP12 targets
A Karczyńska, MA Mozolewska, P Krupa, A Giełdoń, KK Bojarski, ...
Journal of Molecular Graphics and Modelling 83, 92-99, 2018
202018
Prediction of protein structure by template-based modeling combined with the UNRES force field
P Krupa, MA Mozolewska, K Joo, J Lee, C Czaplewski, A Liwo
Journal of Chemical Information and Modeling 55 (6), 1271-1281, 2015
202015
Dynamics of disulfide-bond disruption and formation in the thermal unfolding of ribonuclease A
P Krupa, AK Sieradzan, MA Mozolewska, H Li, A Liwo, HA Scheraga
Journal of chemical theory and computation 13 (11), 5721-5730, 2017
192017
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Straipsniai 1–20