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Items: 7


APE-Gen: A Fast Method for Generating Ensembles of Bound Peptide-MHC Conformations.

Abella JR, Antunes DA, Clementi C, Kavraki LE.

Molecules. 2019 Mar 2;24(5). pii: E881. doi: 10.3390/molecules24050881.


Native State of Complement Protein C3d Analysed via Hydrogen Exchange and Conformational Sampling.

Devaurs D, Papanastasiou M, Antunes DA, Abella JR, Moll M, Ricklin D, Lambris JD, Kavraki LE.

Int J Comput Biol Drug Des. 2018;11(1-2):90-113. doi: 10.1504/IJCBDD.2018.090834. Epub 2018 Mar 24.


Quantitative comparison of adaptive sampling methods for protein dynamics.

Hruska E, Abella JR, Nüske F, Kavraki LE, Clementi C.

J Chem Phys. 2018 Dec 28;149(24):244119. doi: 10.1063/1.5053582.


Structure-based Methods for Binding Mode and Binding Affinity Prediction for Peptide-MHC Complexes.

Antunes DA, Abella JR, Devaurs D, Rigo MM, Kavraki LE.

Curr Top Med Chem. 2018;18(26):2239-2255. doi: 10.2174/1568026619666181224101744. Review.


Maintaining and Enhancing Diversity of Sampled Protein Conformations in Robotics-Inspired Methods.

Abella JR, Moll M, Kavraki LE.

J Comput Biol. 2018 Jan;25(1):3-20. doi: 10.1089/cmb.2017.0164. Epub 2017 Oct 16.


Hydration Free Energy from Orthogonal Space Random Walk and Polarizable Force Field.

Abella JR, Cheng SY, Wang Q, Yang W, Ren P.

J Chem Theory Comput. 2014 Jul 8;10(7):2792-2801. Epub 2014 May 9.


50 years of computer simulation of the human thermoregulatory system.

Hensley DW, Mark AE, Abella JR, Netscher GM, Wissler EH, Diller KR.

J Biomech Eng. 2013 Feb;135(2):021006. doi: 10.1115/1.4023383.


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