Anna Hałabis
Gdańsk Medical University
4 Papers
Anna Hałabis is an academic researcher from Gdańsk Medical University. The author has contributed to research in topics: Conformational ensembles & Folding (chemistry). The author has an hindex of 4, co-authored 4 publications.
Chat about Author
Papers
A general method for the derivation of the functional forms of the effective energy terms in coarse-grained energy functions of polymers. III. Determination of scale-consistent backbone-local and correlation potentials in the UNRES force field and force-field calibration and validation
Adam Liwo,Adam K. Sieradzan,Agnieszka G. Lipska,Cezary Czaplewski,InSuk Joung,Wioletta Żmudzińska,Anna Hałabis,Stanisław Ołdziej +7 more
TL;DR: The general theory of the construction of scale-consistent energy terms in the coarse-grained force fields presented in Paper I of this series has been applied to the revision of the UNRES force field for physics-based simulations of proteins and reproduced the bimodal distribution of backbone-virtual-bond angles in the simulated structures.
54
Conformational dynamics of the trp-cage miniprotein at its folding temperature.
TL;DR: The folding temperature of the trp-cage mini-protein was determined to be in the range 311-317 K depending on the method used, and conformational phase transition (melting point) could be described as a cooperative breaking of the Trp6-Pro12 long-range hydrophobic interaction and the melting of the N-terminal α-helix.
53
Maximum Likelihood Calibration of the UNRES Force Field for Simulation of Protein Structure and Dynamics
Paweł Krupa,Anna Hałabis,Wioletta Żmudzińska,Stanisław Ołdziej,Harold A. Scheraga,Adam Liwo,Adam Liwo +6 more
TL;DR: By using the maximum likelihood method for force-field calibration recently developed in the laboratory, the physics-based coarse-grained UNRES force field for simulations of protein structure and dynamics was optimized with seven small training proteins exhibiting a variety of secondary and tertiary structures.
44
A Maximum-Likelihood Approach to Force-Field Calibration.
Bartłomiej Zaborowski,Dawid Jagieła,Cezary Czaplewski,Anna Hałabis,Agnieszka Lewandowska,Wioletta Żmudzińska,Stanisław Ołdziej,Agnieszka S. Karczyńska,Christian Omieczynski,Tomasz K Wirecki,Adam Liwo +10 more
TL;DR: A new approach to the calibration of the force fields is proposed, in which the force-field parameters are obtained by maximum-likelihood fitting of the calculated conformational ensembles to the experimental ensemble of training system(s).
36