Research Associate
Publications
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
J Comput Chem
(2011)
32
2627
(doi: 10.1002/jcc.21842)
Assessing the quality of the OPEP coarse-grained force field
Journal of Chemical Theory and Computation
(2011)
7
1928
(doi: 10.1021/ct100646f)
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
Molecular basis of cyclooxygenase enzymes (COXs) selective inhibition.
Proceedings of the National Academy of Sciences
(2010)
107
5411
(doi: 10.1073/pnas.0913377107)
Multiple Routes and Milestones in the Folding of HIV-1 Protease Monomer
Biophysical Journal
(2010)
98
199A
(doi: 10.1016/j.bpj.2009.12.1063)
PLUMED: A portable plugin for free-energy calculations with molecular dynamics
Computer Physics Communications
(2009)
180
1961
(doi: 10.1016/j.cpc.2009.05.011)
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