CiteULike: A_Coletta_Thesis's Pulay:P [3 articles]

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topoisomerase	106
molecular_dynamics	105
ab-initio	89
camptothecin	52
parametrization	50
dft	33
dna	26
topotecan	24
inhibitors	23
abc	22
metadynamics	22
atp_binding_cassette	22
resp	20
modeling	18
force_field	18
spectra	16
td-dft	16
structure	15
coarse_grained	15
docking	15
nmr	15
protein	14
indole	11
dim	11
software	11
tdp1	10
free-energy	10
chemistry	8
review	8
chemical_shifts	8
pmf	8
folding	8
dielectric	7
spectroscopy	7
qsar	6
umbrella-sampling	6
solvent	6
water	5
apoptosis	5
giao	5
frequency	5
neural_networks	4
computation	4
irinotecan	4
fluorescence	4
pcm	4
isoquinoline	4
monte_carlo	4
cancer	4
single_molecule	3
domain	3
leishmania	3
infra_red	3
supercoiling	2
cd	2
electrostatic	2
pme	2
gene	2
rna	2
perturbation_theory	2
supercoiled_dna	2
modification	2
uv_spectra	2
drug_design	2
thermodynamics	2
epr	2
tumor	2
basis_set	2
poisson_boltzman	2
clinical	2
ribosome	2
binding	2
irreversible	2
vaccinia	2
transcription	1
lanthanide	1
raman	1
mitochondria	1
dna_supercoiled	1
narciclasine	1
autocorrelation	1
oniom	1
entropy	1
isocarbostyril	1
dna_oligomer	1
genetic_algorithm	1
dna_binding	1
wavelet	1
langevin	1
antechamber	1
synthesis	1
free_energy	1
cluster_analysis	1
anisotropy	1
tip3p	1
activity	1
liouville	1
csgt	1
psoralens	1
calorimetric	1
sequence_analysis	1
population_analysis	1
aminoacid	1
reaction	1
scaling	1
replica_exchange	1
peptide	1
myoglobin	1
scattering	1
mutants	1
surface	1
antibiotics	1
algorithm	1
pk	1
simulated_annealing	1
diffusion	1
nucleoside	1
order_parameter	1

	Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations [My Copy] Journal of the American Chemical Society, Vol. 112, No. 23. (1 November 1990), pp. 8251-8260. by Krzysztof Wolinski, James F. Hinton, Peter Pulay posted to nmr giao chemical_shifts ab-initio by A_Coletta_Thesis on 2009-09-16 15:36:14 as along with 1 person and 1 group ferspa740 Structural Biology Group TorVergata
	Identification of Isomers from Calculated Vibrational Spectra. A Density Functional Study of Tetrachlorinated Dibenzodioxins [My Copy] Journal of the American Chemical Society, Vol. 117, No. 14. (1 April 1995), pp. 4167-4172. by Guntram Rauhut, Peter Pulay posted to ab-initio dft frequency infra_red by A_Coletta_Thesis on 2009-07-03 18:22:52 as along with 1 group Structural Biology Group TorVergata
	Transferable Scaling Factors for Density Functional Derived Vibrational Force Fields [My Copy] The Journal of Physical Chemistry, Vol. 99, No. 10. (1 March 1995), pp. 3093-3100. by Guntram Rauhut, Peter Pulay posted to ab-initio frequency scaling by A_Coletta_Thesis on 2009-05-11 15:32:42 as along with 1 group Structural Biology Group TorVergata

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