Research Associate
Publications
Efficient Simulation of Explicitly Solvated Proteins in the Well-Tempered Ensemble
Journal of Chemical Theory and Computation
(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
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 of the United States of America
(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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