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molecular_dynamics	107
topoisomerase	106
ab-initio	89
camptothecin	52
parametrization	51
dft	33
dna	26
topotecan	24
inhibitors	23
atp_binding_cassette	22
metadynamics	22
abc	22
resp	20
force_field	19
modeling	18
spectra	16
td-dft	16
coarse_grained	15
docking	15
nmr	15
structure	15
protein	14
software	11
dim	11
indole	11
free-energy	10
tdp1	10
folding	8
chemistry	8
review	8
chemical_shifts	8
pmf	8
dielectric	7
spectroscopy	7
qsar	6
solvent	6
umbrella-sampling	6
water	5
apoptosis	5
giao	5
frequency	5
fluorescence	4
pcm	4
cancer	4
isoquinoline	4
irinotecan	4
computation	4
monte_carlo	4
neural_networks	4
domain	3
leishmania	3
infra_red	3
single_molecule	3
rna	2
tumor	2
basis_set	2
thermodynamics	2
poisson_boltzman	2
modification	2
gene	2
uv_spectra	2
binding	2
cd	2
epr	2
drug_design	2
pme	2
supercoiling	2
electrostatic	2
clinical	2
perturbation_theory	2
irreversible	2
vaccinia	2
supercoiled_dna	2
ribosome	2
psoralens	1
population_analysis	1
aminoacid	1
calorimetric	1
sequence_analysis	1
scaling	1
myoglobin	1
scattering	1
reaction	1
mitochondria	1
replica_exchange	1
cluster_analysis	1
simulated_annealing	1
peptide	1
dna_supercoiled	1
autocorrelation	1
antechamber	1
synthesis	1
langevin	1
dna_oligomer	1
free_energy	1
isocarbostyril	1
oniom	1
raman	1
csgt	1
transcription	1
order_parameter	1
pk	1
algorithm	1
mutants	1
surface	1
antibiotics	1
evb	1
anisotropy	1
diffusion	1
nucleoside	1
tip3p	1
lanthanide	1
narciclasine	1
entropy	1
activity	1
genetic_algorithm	1
dna_binding	1
wavelet	1
liouville	1