identification of core sets.
modulates the Ca2+-affinity of this receptor.
in polar and apolar solvents.
for the hexapeptide VGVAPG. With the new basis set for peptides for the variational approach one can directly interpret the eigenvectors are conformational changes.
to elucidate the inhibition paradigm of HIV-1 protease by application of
the computational alanine scanning mutagenesis (ASM) method to molecular dynamics (MD) simulations.
when simulated with two different force fields. Different force fields yield different conformational dynamics (J. Chem. Phys. 142(2015), 084101).
revealed by single-molecule FRET and hidden Markov models
(J. Am. Chem. Soc. (appeared online, DOI 10.1021/ja4098719))
Helix-coil transition of deca-alanine as identified by a variational approach to molecular kinetics.
J. Chem. Theory Comput. (appeared online, DOI: 10.1021/ct4009156)
Metastable states of a beta-peptide identified by a kinetic cluster algorithm.
(J. Chem. Phys. 132, 074110 (2010))
Validity of Markov state models for emulating the dynamics of classical molecular systems and ensembles
(J. Chem. Theory Comp., 7 (2011), p. 1032-1044)