Research Associate
Publications
Funnel metadynamics as accurate binding free-energy method
Proceedings of the National Academy of Sciences of the United States of America
(2013)
110
6358
(doi: 10.1073/pnas.1303186110)
Crystal structure of a eukaryotic phosphate transporter
Nature
(2013)
496
533
(doi: 10.1038/nature12042)
High Selectivity of the γ-Aminobutyric Acid Transporter 2 (GAT-2, SLC6A13) Revealed by Structure-based Approach
The Journal of biological chemistry
(2012)
287
37745
(doi: 10.1074/jbc.M112.388157)
Efficient Simulation of Explicitly Solvated Proteins in the Well-Tempered Ensemble.
J Chem Theory Comput
(2012)
8
2189
(doi: 10.1021/ct300297t)
A chirality‐based metrics for free‐energy calculations in biomolecular systems
Journal of Computational Chemistry
(2011)
32
2627
(doi: 10.1002/jcc.21842)
Assessing the quality of the OPEP coarse-grained force field
J Chem Theory Comput
(2011)
7
1928
(doi: 10.1021/ct100646f)
Metadynamics
Wiley Interdisciplinary Reviews Computational Molecular Science
(2011)
1
826
(doi: 10.1002/wcms.31)
Multiple routes and milestones in the folding of HIV-1 protease monomer
PLoS One
(2010)
5
e13208
(doi: 10.1371/journal.pone.0013208)
Linking Well-Tempered Metadynamics Simulations with Experiments
Biophys J
(2010)
98
l44
(doi: 10.1016/j.bpj.2010.01.033)
Enhanced sampling in the well-tempered ensemble
Physical review letters
(2010)
104
190601
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