A_Coletta_Thesis's force_field [18 articles] Export

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	Empirical force-field assessment: The interplay between backbone torsions and noncovalent term scaling [My Copy] Journal of Computational Chemistry, Vol. 26, No. 7. (May 2005), pp. 682-690. by Eric J. Sorin, Vijay S. Pande posted to parametrization force_field by A_Coletta_Thesis on 2009-10-01 16:12:43 as along with 2 people and 1 group allmensch GermanErlenkamp Structural Biology Group TorVergata
	Transferable Coarse-Grained Models for Ionic Liquids [My Copy] Journal of Chemical Theory and Computation, Vol. 5, No. 4. (14 April 2009), pp. 1091-1098. by Yanting Wang, Shulu Feng, Gregory A. Voth posted to coarse_grained force_field parametrization solvent by A_Coletta_Thesis on 2009-04-22 11:43:54 as along with 1 group 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
	A multipole-based water potential with implicit polarization for biomolecular simulations [My Copy] Journal of Computational Chemistry, Vol. 9999, No. 9999. (2008), NA. by T. R. Walsh, T. Liang posted to force_field parametrization protein water by A_Coletta_Thesis on 2009-03-16 10:48:38 as along with 1 person and 1 group middledomain Structural Biology Group TorVergata
	GolP: An atomistic force-field to describe the interaction of proteins with Au(111) surfaces in water [My Copy] Journal of Computational Chemistry, Vol. 9999, No. 9999. (2008), NA. by F. Iori, R. Di Felice, E. Molinari, S. Corni posted to ab-initio force_field parametrization protein surface by A_Coletta_Thesis on 2009-02-06 13:45:21 as along with 1 group Structural Biology Group TorVergata
	MM3(96) parameterization for camptothecin analogs: An ab initio and molecular mechanics study [My Copy] Journal of Computer-Aided Molecular Design, Vol. 11, No. 1. (1 January 1997), pp. 61-70. by Sean W. Carrigan, Jenn-Huei Lii, Phillip J. Bowen posted to camptothecin force_field parametrization by A_Coletta_Thesis on 2009-01-15 16:22:58 as along with 1 group 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
	An <I>ab initio</I> force field for the cofactors of bacterial photosynthesis [My Copy] Journal of Computational Chemistry, Vol. 24, No. 2. (2003), pp. 129-142. by Matteo Ceccarelli, Piero Procacci, Massimo Marchi posted to ab-initio dft force_field parametrization by A_Coletta_Thesis on 2009-01-15 10:32:15 as along with 1 group Structural Biology Group TorVergata
	Force-field parametrization of retro-inverso modified residues: Development of torsional and electrostatic parameters [My Copy] Journal of Computer-Aided Molecular Design, Vol. 20, No. 1. (January 2006), pp. 13-25. by Curco, David, Rodriguez-Ropero, Francisco, Aleman, Carlos posted to ab-initio dft force_field molecular_dynamics parametrization by A_Coletta_Thesis on 2009-01-15 10:28:20 as along with 1 person and 1 group AndreaColetta Structural Biology Group TorVergata
	Development and initial testing of an empirical forcefield for simulation of poly(alkylthiophenes) [My Copy] Journal of Molecular Graphics and Modelling, Vol. 27, No. 1. (August 2008), pp. 34-44. by A. Widge, Y. Matsuoka, M. Kurnikova posted to force_field molecular_dynamics parametrization by A_Coletta_Thesis on 2009-01-14 18:07:59 as along with 1 group Structural Biology Group TorVergata
	Derivation of Force Fields for Molecular Mechanics and Dynamics from ab initio Energy Surfaces [My Copy] Proceedings of the National Academy of Sciences, Vol. 85, No. 15. (1 August 1988), pp. 5350-5354. by Jon R. Maple, Uri Dinur, Arnold T. Hagler posted to ab-initio force_field parametrization by A_Coletta_Thesis on 2009-01-14 17:10:46 as along with 1 group Structural Biology Group TorVergata
	Automatic parameterization of force field by systematic search and genetic algorithms [My Copy] Journal of Computational Chemistry, Vol. 22, No. 12. (2001), pp. 1219-1228. by Junmei Wang, Peter A. Kollman posted to ab-initio force_field molecular_dynamics parametrization by A_Coletta_Thesis on 2009-01-14 17:06:24 as along with 1 person and 1 group RamuAnandakrishnan Structural Biology Group TorVergata
	The MARTINI Force Field: Coarse Grained Model for Biomolecular Simulations [My Copy] The Journal of Physical Chemistry B, Vol. 111, No. 27. (1 July 2007), pp. 7812-7824. by Siewert J. Marrink, H. Jelger Risselada, Serge Yefimov, D. Peter Tieleman, Alex H. de Vries posted to coarse_grained force_field molecular_dynamics parametrization by A_Coletta_Thesis on 2009-01-14 16:37:44 as along with 7 people and 2 groups anuragsethi sunrise Marine choonpeng softsimu dimka sunnytov Structural Biology Group TorVergata Molecular dynamics in MSU
	GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation [My Copy] Journal of Chemical Theory and Computation, Vol. 4, No. 3. (1 March 2008), pp. 435-447. by Berk Hess, Carsten Kutzner, David van der Spoel, Erik Lindahl posted to force_field molecular_dynamics parametrization by A_Coletta_Thesis on 2009-01-14 16:32:25 as along with 23 people and 2 groups sunnytov softsimu parnell rabio oteri krapnik robertvacha rodrigofaccioli pavanghatty janneb ZhangYinhe okapi flbarroso marceavi choonpeng Lombardo_7 jwm daevans mmuecke sobolevnrm r2s2 middledomain loison Structural Biology Group TorVergata baker-group
	The MARTINI Coarse-Grained Force Field: Extension to Proteins [My Copy] Journal of Chemical Theory and Computation, Vol. 4, No. 5. (1 May 2008), pp. 819-834. by Luca Monticelli, Senthil K. Kandasamy, Xavier Periole, Ronald G. Larson, D. Peter Tieleman, Siewert-Jan Marrink posted to coarse_grained force_field molecular_dynamics parametrization by A_Coletta_Thesis on 2009-01-14 16:31:31 as along with 13 people and 3 groups arnaucordomi dimka oteri sunrise flbarroso krapnik Marine middledomain sobolevnrm Ema aqeel DanielParton softsimu Structural Biology Group TorVergata Molecular dynamics in MSU baker-group
	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
	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

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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

A_Coletta_Thesis's force_field [18 articles] Export

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