flbarroso's solvation [56 articles] Export

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	Towards a first principles prediction of p<i>K</i><sub>a</sub>: COSMO-RS and the cluster-continuum approach [My Copy] Molecular Physics: An International Journal at the Interface Between Chemistry and Physics (2009) by Frank Eckert, Michael Diedenhofen, Andreas Klamt posted to solvation quantum_chemistry pka by flbarroso on 2009-10-13 20:28:43 as
	How Well Does Poisson−Boltzmann Implicit Solvent Agree with Explicit Solvent? A Quantitative Analysis [My Copy] The Journal of Physical Chemistry B, Vol. 110, No. 37. (1 September 2006), pp. 18680-18687. by Chunhu Tan, Lijiang Yang, Ray Luo posted to solvation pb continnum by flbarroso on 2009-08-24 21:40:06 as along with 1 person and 1 group sobolevnrm baker-group
	Molecular Interactions in Solution: An Overview of Methods Based on Continuous Distributions of the Solvent [My Copy] Chemical Reviews, Vol. 94, No. 7. (1 November 1994), pp. 2027-2094. by Jacopo Tomasi, Maurizio Persico posted to continnum solvation by flbarroso on 2009-07-25 22:24:38 as
	Quantum Mechanical Continuum Solvation Models [My Copy] Chemical Reviews, Vol. 105, No. 8. (1 August 2005), pp. 2999-3094. by Jacopo Tomasi, Benedetta Mennucci, Roberto Cammi posted to continnum solvation by flbarroso on 2009-07-25 22:22:57 as along with 2 people and 1 group whitead ucbcjbm Jiang Research Group
	Hydration Free Energies of Amino Acids: Why Side Chain Analog Data Are Not Enough [My Copy] The Journal of Physical Chemistry B, Vol. 113, No. 26. (2 July 2009), pp. 8967-8974. by Gerhard König, Stefan Boresch posted to born free_energy md solvation by flbarroso on 2009-07-21 19:19:22 as along with 2 people carlosjavierna sobolevnrm
	A statistical mechanical description of biomolecular hydration [My Copy] Faraday Disc., Vol. 103 (1996), pp. 175-189. by Gerhard Hummer, Angel E. Garcia, D. Mario Soumpasis posted to solvation by flbarroso on 2009-07-21 18:23:48 as
	Theory and applications of the generalized born solvation model in macromolecular simulations [My Copy] Biopolymers, Vol. 56, No. 4. (4 December 2000), pp. 275-291. by Vickie Tsui, David A. Case posted to born solvation by flbarroso on 2009-07-19 02:24:31 as along with 5 people Vadikus oteri Lombardo_7 ttjoseph RamuAnandakrishnan
	FACTS: Fast analytical continuum treatment of solvation. [My Copy] Journal of computational chemistry, Vol. 29, No. 5. (15 April 2008), pp. 701-715. by U. Haberthür, A. Caflisch posted to born continnum solvation by flbarroso on 2009-07-19 02:14:08 as along with 2 people onufriev apostola
	Charge asymmetries in hydration of polar solutes. [My Copy] The journal of physical chemistry. B, Vol. 112, No. 8. (28 February 2008), pp. 2405-2414. by D. L. Mobley, A. E. Barber, C. J. Fennell, K. A. Dill posted to electrostatics solvation by flbarroso on 2009-07-19 02:08:47 as along with 4 people and 1 group sobolevnrm onufriev dmobley middledomain baker-group
	Application of the frozen atom approximation to the GB/SA continuum model for solvation free energy. [My Copy] Journal of computational chemistry, Vol. 23, No. 2. (30 January 2002), pp. 214-221. by O. Guvench, J. Weiser, P. Shenkin, I. Kolossváry, W. C. Still posted to binding continnum solvation solvent_accessible_surface by flbarroso on 2009-07-19 02:07:19 as along with 1 person onufriev
	Comparison of charge models for fixed-charge force fields: small-molecule hydration free energies in explicit solvent. [My Copy] The journal of physical chemistry. B, Vol. 111, No. 9. (8 March 2007), pp. 2242-2254. by D. L. Mobley, E. Dumont, J. D. Chodera, K. A. Dill posted to force-fields free_energy solvation by flbarroso on 2009-07-17 19:56:59 as along with 3 people tovrstra ashaytan bentenin
	Calculation of solvation interaction energies for protein adsorption on polymer surfaces. [My Copy] Journal of biomaterials science. Polymer edition, Vol. 3, No. 2. (1991), pp. 127-147. by D. R. Lu, S. J. Lee, K. Park posted to hemoglobin immunoglobulin lysozyme protein-surface solvation trypsin by flbarroso on 2009-07-17 19:56:20 as
	Solvation free energies of amino acid side chain analogs for common molecular mechanics water models. [My Copy] The Journal of chemical physics, Vol. 122, No. 13. (1 April 2005) by M. R. Shirts, V. S. Pande posted to free_energy md solvation water by flbarroso on 2009-07-17 19:52:50 as along with 1 person blackbart
	Ion Solvation Thermodynamics from Simulation with a Polarizable Force Field [My Copy] Journal of the American Chemical Society, Vol. 125, No. 50. (1 December 2003), pp. 15671-15682. by Alan Grossfield, Pengyu Ren, Jay W. Ponder posted to force-fields polarizable solvation by flbarroso on 2009-07-16 19:42:42 as
	Ion Pairing in Molecular Simulations of Aqueous Alkali Halide Solutions [My Copy] The Journal of Physical Chemistry B, Vol. 113, No. 19. (14 May 2009), pp. 6782-6791. by Christopher J. Fennell, Alan Bizjak, Vojko Vlachy, Ken A. Dill posted to ion-pairs solvation water by flbarroso on 2009-07-16 19:34:49 as along with 2 people and 1 group mikaellund sobolevnrm baker-group
	Modeling Tetraalkylammonium Halide Salts in Water: How Hydrophobic and Electrostatic Interactions Shape the Thermodynamic Properties [My Copy] The Journal of Physical Chemistry B, Vol. 113, No. 13. (2 April 2009), pp. 4360-4371. by Hartmut Krienke, Vojko Vlachy, Gudrun Ahn-Ercan, Imre Bakó posted to electrostatics hydrophobicity solvation by flbarroso on 2009-07-16 19:32:57 as along with 1 person and 1 group sobolevnrm baker-group
	Solvent Effects on Global Reactivity Properties for Neutral and Charged Systems Using the Sequential Monte Carlo Quantum Mechanics Model [My Copy] The Journal of Physical Chemistry B, Vol. 113, No. 13. (2 April 2009), pp. 4314-4322. by Paula Jaramillo, Patricia Pérez, Patricio Fuentealba, Sylvio Canuto, Kaline Coutinho posted to qmmm solvation by flbarroso on 2009-07-16 19:29:23 as along with 1 person goncalojustino
	Computational Investigation of the First Solvation Shell Structure of Interfacial and Bulk Aqueous Chloride and Iodide Ions† [My Copy] The Journal of Physical Chemistry B, Vol. 113, No. 13. (2 April 2009), pp. 4141-4146. by Collin D. Wick, Sotiris S. Xantheas posted to md polarizable solvation by flbarroso on 2009-07-16 19:28:04 as along with 1 person and 1 group whitead Jiang Research Group
	Aqueous Solutions and Their Interfaces [My Copy] The Journal of Physical Chemistry B, Vol. 113, No. 13. (2 April 2009), pp. 3997-3999. by Sotiris S. Xantheas, Gregory A. Voth posted to solvation water by flbarroso on 2009-07-16 19:25:48 as
	Physics and biophysics of solvent induced forces: hydrophobic interactions and context-dependent hydration [My Copy] European Biophysics Journal, Vol. 27, No. 3. (16 April 1998), pp. 183-196. by P. L. San Biagio, D. Bulone, V. Martorana, M. B. Palma-Vittorelli, M. U. Palma posted to hydrophobicity solvation by flbarroso on 2009-07-16 17:35:33 as
	Solvation free energy of protein reproduced by the combination of the extended scaled particle theory and the Poisson-Boltzmann equation [My Copy] Journal of Molecular Liquids, Vol. 65-66 (November 1995), pp. 381-384. by M. Irisa posted to electrostatics free_energy pb solvation by flbarroso on 2009-07-16 17:33:24 as
	Solute—solvent electrostatic interactions with non-homogeneous radial dielectric functions [My Copy] Chemical Physics Letters, Vol. 228, No. 1-3. (30 September 1994), pp. 165-170. by M. Cossi posted to dielectric discontinuities electrostatics solvation by flbarroso on 2009-07-16 17:33:07 as
	Hydrophobic hydrophilic phenomena in biochemical processes [My Copy] Biophysical Chemistry In Walter Kauzmann s 85th Birthday, Vol. 105, No. 2-3. (September 2003), pp. 183-193. by A. Ben-Naim posted to hydrophobicity solvation by flbarroso on 2009-07-16 17:31:54 as along with 1 person dmobley
	Free energies of solvation in aqueous and organic solutions for solutes with amide, keto and ester functional groups [My Copy] Chemical Physics, Vol. 222, No. 1. (September 1997), pp. 9-15. by C. Aleman posted to free_energy solvation by flbarroso on 2009-07-16 17:31:10 as
	Calculation of the dispersion energy contribution to the solvation free energy [My Copy] Chemical Physics Letters, Vol. 229, No. 3. (28 October 1994), pp. 244-249. by C. Amovilli posted to free_energy solvation by flbarroso on 2009-07-16 17:30:21 as
	Continuum-uniform approach calculations of the solubility of hydrocarbons in water [My Copy] Chemical Physics Letters, Vol. 203, No. 2-3. (19 February 1993), pp. 289-294. by I. Tuñón posted to continnum solvation by flbarroso on 2009-07-16 17:28:15 as
	Viewpoint 9 — Molecular structure of aqueous interfaces [My Copy] Journal of Molecular Structure: THEOCHEM, Vol. 284, No. 3. (August 1993), pp. 271-298. by A. Pohorille posted to continnum liquids solvation by flbarroso on 2009-07-16 17:24:07 as
	On the origins of the hydrophobic effect: observations from simulations of n-dodecane in model solvents [My Copy] Biophysical Journal, Vol. 71, No. 2. (August 1996), pp. 600-608. by A. Wallqvist, D. Covell posted to hydrophobicity solvation by flbarroso on 2009-07-16 17:21:35 as
	Atomic solvation parameters in the analysis of protein-protein docking results [My Copy] Protein Science, Vol. 4, No. 10. (October 1995), pp. 2087-2099. by Maxwell D. Cummings, Randy J. Read, Trevor N. Hart posted to docking protein-protein solvation by flbarroso on 2009-07-16 17:18:56 as
	SOLVATION: HOW TO OBTAIN MICROSCOPIC ENERGIES FROM PARTITIONING AND SOLVATION EXPERIMENTS [My Copy] Annual Review of Biophysics and Biomolecular Structure, Vol. 26, No. 1. (1997), pp. 425-459. by Hue S. Chan, Ken A. Dill posted to solvation by flbarroso on 2009-07-16 17:11:31 as
	Solvation: from small to macro molecules [My Copy] Curr. Opin. Struct. Biol., Vol. 4 (1994), pp. 264-268. by A. Ben Naim posted to solvation by flbarroso on 2009-07-16 16:17:53 as
	Calculation of the total electrostatic energy of a macromolecular system: Solvation energies, binding energies, and conformational analysis [My Copy] Proteins: Structure, Function, and Genetics, Vol. 4, No. 1. (1988), pp. 7-18. by Michael K. Gilson, Barry Honig posted to binding electrostatics solvation by flbarroso on 2009-07-15 03:30:01 as along with 1 person dfgreen
	Osmotic and activity coefficients from effective potentials for hydrated ions [My Copy] Physical Review E, Vol. 55, No. 5. (1 May 1997), 5689. by Alexander P. Lyubartsev, Aatto Laaksonen posted to effective-potentials solvation by flbarroso on 2009-06-28 00:43:08 as along with 1 person mikaellund
	pyDock: electrostatics and desolvation for effective scoring of rigid-body protein-protein docking. [My Copy] Proteins, Vol. 68, No. 2. (1 August 2007), pp. 503-515. by T. Man-Kuang Cheng, T. L. Blundell, J. Fernandez-Recio posted to docking electrostatics protein-protein solvation by flbarroso on 2009-06-28 00:13:46 as along with 2 people bicko selrac
	Molecular modeling of hydration in drug design. [My Copy] Current opinion in drug discovery & development, Vol. 10, No. 3. (May 2007), pp. 275-280. by R. L. Mancera posted to drug-design modeling solvation by flbarroso on 2009-06-27 23:59:08 as along with 2 people and 1 group oteri superpyrin Structural Biology Group TorVergata
	Thermodynamically dominant hydration structures of aqueous ions [My Copy] The Journal of Chemical Physics, Vol. 130, No. 19. (2009), 195102. by Safir Merchant, D. Asthagiri posted to solvation by flbarroso on 2009-06-16 22:33:50 as along with 5 people and 1 group afenley mikaellund dlimmer agrossfield sobolevnrm baker-group
	A simple formula for dielectric polarisation energies: The Sheffield Solvation Model [My Copy] Chemical Physics Letters, Vol. 441, No. 1-3. (13 June 2007), pp. 163-166. by J. A. Grant, B. T. Pickup, M. J. Sykes, C. A. Kitchen, A. Nicholls posted to dielectric electrostatics solvation by flbarroso on 2009-06-16 22:31:23 as along with 1 person and 1 group sobolevnrm baker-group
	Assessing implicit models for nonpolar mean solvation forces: The importance of dispersion and volume terms [My Copy] Proceedings of the National Academy of Sciences, Vol. 103, No. 22. (30 May 2006), pp. 8331-8336. by Jason A. Wagoner, Nathan A. Baker posted to continnum solvation by flbarroso on 2009-06-15 16:21:25 as along with 3 people ahmetbakan afenley rok
	Recent advances in the development and application of implicit solvent models in biomolecule simulations [My Copy] Current Opinion in Structural Biology, Vol. 14, No. 2. (April 2004), pp. 217-224. by M Feig, posted to continnum solvation by flbarroso on 2009-06-15 16:20:44 as along with 7 people and 2 groups ckmyo LamBras apostola ttjoseph marcius gane5h RamuAnandakrishnan BioinfoCIPF SGU-CIPF
	Continuum solvation models in the linear interaction energy method. [My Copy] The journal of physical chemistry. B, Vol. 110, No. 24. (22 June 2006), pp. 12034-12041. by J. Carlsson, M. Andér, M. Nervall, J. Aqvist posted to continnum lie solvation by flbarroso on 2009-06-15 16:18:57 as
	An SCF Solvation Model for the Hydrophobic Effect and Absolute Free Energies of Aqueous Solvation. [My Copy] Science (New York, N.Y.), Vol. 256, No. 5054. (10 April 1992), pp. 213-217. by Christopher J. Cramer, Donald G. Truhlar posted to hydrophobicity solvation by flbarroso on 2009-06-15 16:18:36 as
	Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions [My Copy] The Journal of Physical Chemistry B, Vol. 113, No. 18. (7 May 2009), pp. 6378-6396. by Aleksandr V. Marenich, Christopher J. Cramer, Donald G. Truhlar posted to continnum electrostatics solvation by flbarroso on 2009-06-15 16:17:59 as along with 1 person willard
	Generalized born models of macromolecular solvation effects. [My Copy] Annual review of physical chemistry, Vol. 51, No. 1. (2000), pp. 129-152. by D. Bashford, D. A. Case posted to born electrostatics solvation by flbarroso on 2009-06-15 16:17:39 as along with 5 people krapnik oteri ras dgront RamuAnandakrishnan
	Hydration and partial compressibility of biological compounds. [My Copy] Biophysical chemistry, Vol. 51, No. 2-3. (August 1994) by T. V. Chalikian, A. P. Sarvazyan, K. J. Breslauer posted to solvation by flbarroso on 2009-06-15 16:17:03 as
	Free energy surfaces of beta-hairpin and alpha-helical peptides generated by replica exchange molecular dynamics with the AGBNP implicit solvent model. [My Copy] Proteins, Vol. 56, No. 2. (1 August 2004), pp. 310-321. by A. K. Felts, Y. Harano, E. Gallicchio, R. M. Levy posted to continnum free_energy md solvation by flbarroso on 2009-06-15 16:14:41 as
	Secondary Structure Bias in Generalized Born Solvent Models: Comparison of Conformational Ensembles and Free Energy of Solvent Polarization from Explicit and Implicit Solvation [My Copy] J. Phys. Chem. B, Vol. 111, No. 7. (22 February 2007), pp. 1846-1857. by D. R. Roe, A. Okur, L. Wickstrom, V. Hornak, C. Simmerling posted to born continnum polarizable prediction protein solvation by flbarroso on 2009-06-15 16:14:05 as along with 5 people and 1 group RamuAnandakrishnan baaden choonpeng sobolevnrm onufriev baker-group
	Optimized parameters for continuum solvation calculations with carbohydrates. [My Copy] The journal of physical chemistry. B, Vol. 112, No. 16. (24 April 2008), pp. 5238-5249. by D. F. Green posted to continnum force-fields solvation by flbarroso on 2009-06-15 16:10:47 as along with 2 people and 1 group dfgreen sobolevnrm baker-group
	Long dynamics simulations of proteins using atomistic force fields and a continuum representation of solvent effects: calculation of structural and dynamic properties. [My Copy] Proteins, Vol. 60, No. 3. (15 August 2005), pp. 464-484. by Xianfeng Li, Sergio A. Hassan, Ernest L. Mehler posted to continnum protein solvation by flbarroso on 2009-06-15 16:02:25 as along with 3 people jjurban bmduggan baaden
	The Aqueous Solvation of Water: A Comparison of Continuum Methods with Molecular Dynamics [My Copy] Journal of the American Chemical Society, Vol. 116, No. 9. (1 May 1994), pp. 3949-3954. by Steven W. Rick, B. J. Berne posted to continnum solvation water by flbarroso on 2009-06-01 14:08:57 as
	Solvation enthalpies of neutral solutes in water and octanol [My Copy] Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) by Axel Bidon-Chanal, Oscar Huertas, Modesto Orozco, F. Luque posted to solvation by flbarroso on 2009-05-30 00:44:24 as

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electrostatics	445
protein-protein	235
protein	179
folding	176
bioinformatics	117
md	116
binding	114
beta-lactoglobulin	87
protein-polyelectrolyte	82
pb	70
drug-design	68
continnum	67
force-fields	65
applications	62
solvation	56
lysozyme	56
docking	55
free_energy	54
calcium-binding	52
pka	50
water	50
prediction	48
modeling	45
hydrophobicity	43
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ph	36
titration	35
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mc	31
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calmodulin	31
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liquids	30
chitosan	29
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virial	28
dielectric	26
drug-delivery	26
reviews	25
membrane	25
coacervate	25
crystallization	25
simulation	24
complexation	24
charge-regulation	23
electrophoresis	21
born	21
polarizable	21
amyloid	20
colloids	20
enzyme	19
ion-binding	17
polymer	17
rmc	17
alzheimer	17
milk	17
light-scattering	16
peptide	16
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pectin	15
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pk	6
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actin	6
pi	6
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protein-dna	5
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osmotic	5
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hofmeister	5
homology	5
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separation	5
ribonuclease	5
ion-pairs	5
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patch	5
emulsions	5
fluid	5
myosin	5
ovalbumin	4
nacl	4
chymotrypsin	4
on-the-wrong-side	4
validation_protein	4
hamaker	4
spectroscopy	4
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design	4
cytochrome	4
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ca	3
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lie	3
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igg	2
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turbidity	1
rnasea	1
drude	1
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toxin	1
multi-objective	1
crambin	1
lidocaine	1
gel-filtration	1
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pvs	1
ovomucoid	1
epr	1
hydration	1
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pectase	1
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diffraction	1
spectophotometry	1
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science	1
zeolites	1
melatonin	1
cements	1
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synechococcus	1
ionic_liquids	1
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phase_diagram	1
contact_map	1
encapsulation	1
quantum_chemistry	1
pdmdaac	1
three-body	1
rhodamine	1
virus_structure_and_assembly	1
nmr_experiments	1
lennard_jones	1
vaccines	1
trifluoperazine	1
random_numbers	1
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surface_area	1
genomes	1
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scattering	1
dendrimer	1
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peg	1
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gama-globulin	1
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polysaccharide	1
parallelization	1
pss	1
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ras-raf	1
tannins	1
parkinson	1

flbarroso's solvation [56 articles] Export

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