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	Atomic charges derived from semiempirical methods [My Copy] Journal of Computational Chemistry, Vol. 11, No. 4. (1990), pp. 431-439. by Brent H. Besler, Kenneth M. Merz, Peter A. Kollman posted to population_analysis resp by A_Coletta_Thesis on 2009-06-05 17:07:36 as along with 1 person and 1 group dfgreen Structural Biology Group TorVergata
	Evaluation of Density Functionals and Basis Sets for Carbohydrates [My Copy] Journal of Chemical Theory and Computation, Vol. 5, No. 4. (14 April 2009), pp. 679-692. by Gábor I. Csonka, Alfred D. French, Glenn P. Johnson, Carlos A. Stortz posted to dft force_field parametrization resp by A_Coletta_Thesis on 2009-04-22 10:58:13 as along with 2 people and 1 group Fortran carlosjavierna Structural Biology Group TorVergata
	Application of the RESP Methodology in the Parametrization of Organic Solvents [My Copy] The Journal of Physical Chemistry B, Vol. 102, No. 41. (1 October 1998), pp. 8070-8079. by Thomas Fox, Peter A. Kollman posted to force_field parametrization resp by A_Coletta_Thesis on 2009-01-15 15:09:56 as along with 1 person and 1 group mikaellund Structural Biology Group TorVergata
	Development of a multipoint model for sulfur in proteins: a new parametrization scheme to reproduce high-level ab initio interaction energies. [My Copy] J Comput Chem, Vol. 26, No. 3. (February 2005), pp. 283-293. by F. Wennmohs, M. Schindler posted to molecular_dynamics parametrization resp by A_Coletta_Thesis on 2009-01-14 18:19:24 as along with 1 person and 1 group AndreaColetta Structural Biology Group TorVergata
	Howto prepare residues with RESP charges fitting for polarizable force fields in Amber 8 [My Copy] (5 April 2006) by Lukasz Cwiklik posted to ab-initio parametrization resp by A_Coletta_Thesis on 2009-01-14 18:03:21 as along with 1 group Structural Biology Group TorVergata
	Application of RESP charges to calculate conformational energies, hydrogen bond energies, and free energies of solvation [My Copy] Journal of the American Chemical Society, Vol. 115, No. 21. (1 October 1993), pp. 9620-9631. by Wendy D. Cornell, Piotr Cieplak, Christopher I. Bayly, Peter A. Kollman posted to molecular_dynamics parametrization resp by A_Coletta_Thesis on 2009-01-14 15:28:42 as along with 1 person and 1 group dfgreen Structural Biology Group TorVergata
	Development of the force field parameters for phosphoimidazole and phosphohistidine. [My Copy] J Comput Chem, Vol. 25, No. 11. (August 2004), pp. 1313-1321. by Y. A. Kosinsky, P. E. Volynsky, P. Lagant, et al.G. Vergoten, E. Suzuki, A. S. Arseniev, R. G. Efremov posted to ab-initio molecular_dynamics parametrization resp by A_Coletta_Thesis on 2009-01-14 15:22:16 as along with 1 person and 1 group dimka Structural Biology Group TorVergata
	How well does a restrained electrostatic potential (RESP) model perform in calculating conformational energies of organic and biological molecules? [My Copy] Journal of Computational Chemistry, Vol. 21, No. 12. (2000), pp. 1049-1074. by Junmei Wang, Piotr Cieplak, Peter A. Kollman posted to ab-initio parametrization resp by A_Coletta_Thesis on 2009-01-14 15:20:15 as along with 5 people and 1 group fralium dsmueller pavanghatty allmensch rabio Structural Biology Group TorVergata
	Comparison of methods for deriving atomic charges from the electrostatic potential and moments [My Copy] Journal of Computational Chemistry, Vol. 19, No. 4. (1998), pp. 377-395. by Emma Sigfridsson, Ulf Ryde posted to ab-initio parametrization resp by A_Coletta_Thesis on 2009-01-14 15:18:06 as along with 1 group Structural Biology Group TorVergata
	Conformational dependence of electrostatic potential-derived charges: Studies of the fitting procedure [My Copy] Journal of Computational Chemistry, Vol. 14, No. 7. (1993), pp. 858-866. by Terry R. Stouch, Donald E. Williams posted to modeling parametrization resp by A_Coletta_Thesis on 2008-12-14 12:18:24 as along with 1 group Structural Biology Group TorVergata
	Multiple binding modes of the camptothecin family to DNA oligomers. [My Copy] Chemistry (Weinheim an der Bergstrasse, Germany), Vol. 10, No. 22. (5 November 2004), pp. 5776-5787. by W. Bocian, R. Kawecki, E. Bednarek, et al.J. Sitkowski, A. Pietrzyk, M. P. Williamson, P. E. Hansen, L. Kozerski posted to ab-initio dft dna docking parametrization resp topotecan by A_Coletta_Thesis on 2008-10-01 10:54:50 as
	Automatic atom type and bond type perception in molecular mechanical calculations. [My Copy] J Mol Graph Model (1 February 2006) by Junmei Wang, Wei Wang, Peter A A. Kollman, David A A. Case posted to ab-initio antechamber dft molecular_dynamics parametrization resp software by A_Coletta_Thesis on 2008-09-12 11:10:27 as along with 5 people and 1 group dgruiz nigham xdeupi marcvanhouteghem AndreaColetta LabCompMed
	Spectroscopic Properties in the Liquid Phase: Combining High-Level Ab Initio Calculations and Classical Molecular Dynamics [My Copy] ChemPhysChem, Vol. 7, No. 1. (2006), pp. 148-156. by Michele Pavone, Giuseppe Brancato, Giovanni Morelli, Vincenzo Barone posted to ab-initio molecular_dynamics parametrization resp by A_Coletta_Thesis on 2008-09-10 17:02:59 as along with 1 person loison
	A Well-Behaved Electrostatic Potential Based Method Using Charge Restraints for Deriving Atomic Charges: The RESP Model [My Copy] J. Phys. Chem, Vol. 97, No. 40. (1993), pp. 10269-10280. by Christopher I. Bayly, Piotr Cieplak, Wendy D. Cornell, Peter A. Kollman posted to molecular_dynamics resp by A_Coletta_Thesis on 2008-09-09 12:12:34 as
	A point-charge force field for molecular mechanics simulations of proteins based on condensed-phase quantum mechanical calculations [My Copy] Journal of Computational Chemistry, Vol. 24, No. 16. (December 2003), pp. 1999-2012. by Yong Duan, Chun Wu, Shibasish Chowdhury, et al.Mathew C. Lee, Guoming Xiong, Wei Zhang, Rong Yang, Piotr Cieplak, Ray Luo, Taisung Lee, James Caldwell, Junmei Wang, Peter Kollman posted to force_field molecular_dynamics resp by A_Coletta_Thesis on 2008-09-09 12:02:16 as along with 6 people and 1 group Vadikus flbarroso ashaytan Lombardo_7 xdeupi schlauchi LabCompMed
	A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules [My Copy] J. Am. Chem. Soc., Vol. 117, No. 19. (1995), pp. 5179-5197. by Wendy D. Cornell, Piotr Cieplak, Christopher I. Bayly, et al.Ian R. Gould, Kenneth M. Merz, David M. Ferguson, David C. Spellmeyer, Thomas Fox, James W. Caldwell, Peter A. Kollman posted to force_field molecular_dynamics resp by A_Coletta_Thesis on 2008-09-09 12:01:48 as
	Introduction to Computational Chemistry [My Copy] (April 2007) by Frank Jensen edited by John posted to ab-initio dft molecular_dynamics resp by A_Coletta_Thesis on 2008-09-08 17:07:33 as
	Application of the multimolecule and multiconformational RESP methodology to biopolymers: Charge derivation for DNA, RNA, and proteins [My Copy] Journal of Computational Chemistry, Vol. 16, No. 11. (1995), pp. 1357-1377. by Piotr Cieplak, Wendy D. Cornell, Christopher Bayly, Peter A. Kollman posted to parametrization resp by A_Coletta_Thesis on 2008-07-22 17:42:16 as
	Development and testing of a general amber force field. [My Copy] J Comput Chem, Vol. 25, No. 9. (July 2004), pp. 1157-1174. by J. Wang, R. M. Wolf, J. W. Caldwell, P. A. Kollman, D. A. Case posted to force_field molecular_dynamics parametrization resp by A_Coletta_Thesis on 2008-07-22 17:42:16 as
	Molecular dynamics simulations of biomolecules: long-range electrostatic effects. [My Copy] Annu Rev Biophys Biomol Struct, Vol. 28 (1999), pp. 155-179. by C. Sagui, T. A. Darden posted to molecular_dynamics resp by A_Coletta_Thesis on 2008-07-22 17:42:16 as

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topoisomerase	106
molecular_dynamics	104
ab-initio	89
camptothecin	52
parametrization	50
dft	33
dna	26
topotecan	24
inhibitors	23
abc	22
atp_binding_cassette	22
metadynamics	22
resp	20
force_field	18
modeling	18
spectra	16
td-dft	16
coarse_grained	15
docking	15
nmr	15
structure	15
protein	14
dim	11
indole	11
software	11
free-energy	10
tdp1	10
chemical_shifts	8
chemistry	8
folding	8
pmf	8
review	8
dielectric	7
spectroscopy	7
qsar	6
solvent	6
umbrella-sampling	6
apoptosis	5
frequency	5
giao	5
water	5
cancer	4
computation	4
fluorescence	4
irinotecan	4
isoquinoline	4
monte_carlo	4
neural_networks	4
pcm	4
domain	3
infra_red	3
leishmania	3
single_molecule	3
basis_set	2
binding	2
cd	2
clinical	2
drug_design	2
electrostatic	2
epr	2
gene	2
irreversible	2
modification	2
perturbation_theory	2
pme	2
poisson_boltzman	2
ribosome	2
rna	2
supercoiled_dna	2
supercoiling	2
thermodynamics	2
tumor	2
uv_spectra	2
vaccinia	2
activity	1
algorithm	1
aminoacid	1
anisotropy	1
antechamber	1
antibiotics	1
calorimetric	1
cluster_analysis	1
csgt	1
diffusion	1
dna_binding	1
dna_oligomer	1
dna_supercoiled	1
entropy	1
free_energy	1
genetic_algorithm	1
isocarbostyril	1
langevin	1
lanthanide	1
liouville	1
mitochondria	1
mutants	1
myoglobin	1
narciclasine	1
nucleoside	1
oniom	1
order_parameter	1
peptide	1
pk	1
population_analysis	1
psoralens	1
raman	1
reaction	1
replica_exchange	1
scaling	1
scattering	1
sequence_analysis	1
simulated_annealing	1
surface	1
synthesis	1
tip3p	1
transcription	1
wavelet	1

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