dfgreen's electrostatics [96 articles] Export

Recent papers added to dfgreen's library classified by the tag electrostatics. You can also see everyone's electrostatics.

Hide details

	Calculating the electrostatic potential of molecules in solution: Method and error assessment [My Copy] Journal of Computational Chemistry, Vol. 9, No. 4. (1988), pp. 327-335. by Michael K. Gilson, Kim A. Sharp, Barry H. Honig posted to electrostatics poisson-boltzmann software by dfgreen on 2009-01-08 23:13:27 as along with 2 people dmitry_s_yershov RamuAnandakrishnan
	Effective atom volumes for implicit solvent models: comparison between Voronoi volumes and minimum fluctuation volumes. [My Copy] J Comput Chem, Vol. 22, No. 15. (30 November 2001), pp. 1857-1879. by Michael Schaefer, Christian Bartels, Fabrice Leclerc, Martin Karplus posted to electrostatics generalized-born by dfgreen on 2009-01-08 22:54:23 as along with 1 person baaden
	A Comprehensive Analytical Treatment of Continuum Electrostatics [My Copy] The Journal of Physical Chemistry, Vol. 100, No. 5. (1 January 1996), pp. 1578-1599. by Michael Schaefer, Martin Karplus posted to electrostatics generalized-born by dfgreen on 2009-01-08 22:53:34 as along with 1 person boris_aguilar
	Calculation of electrostatic potentials in an enzyme active site [My Copy] Nature, Vol. 330, No. 6143. (5 November 1987), pp. 84-86. by Michael K. Gilson, Barry H. Honig posted to electrostatics poisson-boltzmann by dfgreen on 2009-01-08 22:52:32 as along with 1 person flbarroso
	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 poisson-boltzmann solvation by dfgreen on 2009-01-08 22:50:19 as along with 1 person flbarroso
	Macroscopic models of aqueous solutions: biological and chemical applications [My Copy] The Journal of Physical Chemistry, Vol. 97, No. 6. (1 February 1993), pp. 1101-1109. by Barry Honig, Kim Sharp, An S. Yang posted to binding electrostatics poisson-boltzmann protein by dfgreen on 2009-01-08 22:49:05 as
	Electrostatic Interactions in Macromolecules: Theory and Applications [My Copy] Annual Review of Biophysics and Biophysical Chemistry, Vol. 19, No. 1. (1990), pp. 301-332. by K. A. Sharp, B. Honig posted to electrostatics poisson-boltzmann review by dfgreen on 2009-01-08 22:47:45 as along with 3 people scampos flbarroso RamuAnandakrishnan
	Calculating total electrostatic energies with the nonlinear Poisson-Boltzmann equation [My Copy] The Journal of Physical Chemistry, Vol. 94, No. 19. (1990), pp. 7684-7692. by Kim A. Sharp, Barry Honig posted to electrostatics poisson-boltzmann solvation by dfgreen on 2009-01-08 22:46:01 as along with 2 people Elena_Zubova dmitry_s_yershov
	Accurate Calculation of Hydration Free Energies Using Macroscopic Solvent Models [My Copy] The Journal of Physical Chemistry, Vol. 98, No. 7. (1 February 1994), pp. 1978-1988. by Doree Sitkoff, Kim A. Sharp, Barry Honig posted to electrostatics poisson-boltzmann solvation by dfgreen on 2009-01-08 22:45:17 as along with 4 people melo_mcr onufriev dmitry_s_yershov flbarroso
	Generalized born model with a simple smoothing function [My Copy] Journal of Computational Chemistry, Vol. 24, No. 14. (15 November 2003), pp. 1691-1702. by Wonpil Im, Michael S. Lee, Charles L. Brooks posted to electrostatics generalized-born solvation by dfgreen on 2009-01-08 21:58:20 as along with 3 people ckmyo stephenbond onufriev
	One- and two-body decomposable Poisson-Boltzmann methods for protein design calculations. [My Copy] Protein science : a publication of the Protein Society, Vol. 14, No. 5. (May 2005), pp. 1293-1304. by S. A. Marshall, C. L. Vizcarra, S. L. Mayo posted to design electrostatics protein solvation by dfgreen on 2009-01-08 21:21:08 as
	Solvation free energies calculated using the GB/SA model: Sensitivity of results on charge sets, protocols, and force fields [My Copy] Journal of Computational Chemistry, Vol. 19, No. 7. (1998), pp. 769-780. by Rami M. Reddy, Mark D. Erion, Atul Agarwal, Vellarkad N. Viswanadhan, Quentin D. Mcdonald, Clark W. Still posted to charges electrostatics force-fields generalized-born solvation by dfgreen on 2009-01-08 20:50:07 as along with 1 person mijam
	Semianalytical treatment of solvation for molecular mechanics and dynamics [My Copy] Journal of the American Chemical Society, Vol. 112, No. 16. (1 August 1990), pp. 6127-6129. by W. Clark Still, Anna Tempczyk, Ronald C. Hawley, Thomas Hendrickson posted to electrostatics generalized-born solvation by dfgreen on 2009-01-08 20:48:38 as along with 6 people chemrahul82 blackgen Lombardo_7 GermanErlenkamp dmitry_s_yershov stephenbond
	The GB/SA Continuum Model for Solvation. A Fast Analytical Method for the Calculation of Approximate Born Radii [My Copy] The Journal of Physical Chemistry A, Vol. 101, No. 16. (1 April 1997), pp. 3005-3014. by Di Qiu, Peter S. Shenkin, Frank P. Hollinger, W. Clark Still posted to electrostatics generalized-born solvation by dfgreen on 2009-01-08 20:46:08 as along with 4 people chemrahul82 GermanErlenkamp mijam jwagoner
	Estimation of Absolute Free Energies of Hydration Using Continuum Methods: Accuracy of Partial Charge Models and Optimization of Nonpolar Contributions [My Copy] Journal of Chemical Theory and Computation, Vol. 2, No. 1. (1 January 2006), pp. 128-139. by Robert C. Rizzo, Tiba Aynechi, David A. Case, Irwin D. Kuntz posted to charges electrostatics generalized-born hydrophobic solvation by dfgreen on 2009-01-08 20:18:55 as
	Optimized Radii for Poisson−Boltzmann Calculations with the AMBER Force Field [My Copy] Journal of Chemical Theory and Computation, Vol. 1, No. 3. (1 May 2005), pp. 484-493. by Jessica M. Swanson, Stewart A. Adcock, Andrew J. Mccammon posted to electrostatics force-fields solvation by dfgreen on 2009-01-08 20:17:34 as
	Continuum model calculations of solvation free energies: accurate evaluation of electrostatic contributions [My Copy] The Journal of Physical Chemistry, Vol. 96, No. 15. (1 July 1992), pp. 6428-6431. by V. Mohan, M. E. Davis, J. A. Mccammon, B. M. Pettitt posted to electrostatics solvation by dfgreen on 2009-01-08 20:13:46 as
	Computing ionization states of proteins with a detailed charge model [My Copy] Journal of Computational Chemistry, Vol. 17, No. 14. (1996), pp. 1633-1644. by Jan Antosiewicz, James M. Briggs, Adrian H. Elcock, Michael K. Gilson, Andrew J. Mccammon posted to electrostatics pka protein by dfgreen on 2009-01-08 20:08:40 as
	The Determinants of pKas in Proteins† [My Copy] Biochemistry, Vol. 35, No. 24. (1 January 1996), pp. 7819-7833. by Jan Antosiewicz, J. Andrew Mccammon, Michael K. Gilson posted to electrostatics pka protein by dfgreen on 2009-01-08 19:59:03 as along with 4 people scampos flbarroso onufriev RamuAnandakrishnan
	Accurate First Principles Calculation of Molecular Charge Distributions and Solvation Energies from Ab Initio Quantum Mechanics and Continuum Dielectric Theory [My Copy] Journal of the American Chemical Society, Vol. 116, No. 26. (1 December 1994), pp. 11875-11882. by David J. Tannor, Bryan Marten, Robert Murphy, et al.Richard A. Friesner, Doree Sitkoff, Anthony Nicholls, Barry Honig, Murco Ringnalda, William A. Goddard posted to ab-initio charges electrostatics quantum-mechanics solvation by dfgreen on 2009-01-08 19:55:29 as
	New Model for Calculation of Solvation Free Energies: Correction of Self-Consistent Reaction Field Continuum Dielectric Theory for Short-Range Hydrogen-Bonding Effects [My Copy] The Journal of Physical Chemistry, Vol. 100, No. 28. (1 January 1996), pp. 11775-11788. by Bryan Marten, Kyungsun Kim, Christian Cortis, et al.Richard A. Friesner, Robert B. Murphy, Murco N. Ringnalda, Doree Sitkoff, Barry Honig posted to ab-initio electrostatics quantum-mechanics solvation by dfgreen on 2009-01-08 19:52:17 as
	The Role of Electrostatic Interactions in the Regulation of the Membrane Association of G Protein beta gamma Heterodimers [My Copy] J. Biol. Chem., Vol. 276, No. 48. (21 November 2001), pp. 45153-45159. by Diana Murray, Stuart Mclaughlin, Barry Honig posted to electrostatics g-protein membrane-association by dfgreen on 2009-01-08 19:49:36 as
	The Relation of Dielectric Properties to Structure of Crystalline Polymers. II. Linear Polyamides [My Copy] Journal of the American Chemical Society, Vol. 64, No. 9. (1942), pp. 2171-2177. by W. O. Baker, W. A. Yager posted to electrostatics by dfgreen on 2009-01-08 19:30:56 as
	Dielectric studies of the binding of water to lysozyme. [My Copy] Journal of molecular biology, Vol. 157, No. 3. (25 May 1982), pp. 571-575. by S. Bone, R. Pethig posted to electrostatics protein by dfgreen on 2009-01-08 19:26:51 as
	Dielectric studies of protein hydration and hydration-induced flexibility. [My Copy] Journal of molecular biology, Vol. 181, No. 2. (20 January 1985), pp. 323-326. by S. Bone, R. Pethig posted to electrostatics protein by dfgreen on 2009-01-08 19:21:34 as
	The dielectric constant of a folded protein. [My Copy] Biopolymers, Vol. 25, No. 11. (November 1986), pp. 2097-2119. by M. K. Gilson, B. H. Honig posted to electrostatics protein by dfgreen on 2009-01-08 19:18:43 as
	Internal and interfacial dielectric properties of cytochrome c from molecular dynamics in aqueous solution. [My Copy] Proc Natl Acad Sci U S A, Vol. 92, No. 4. (14 February 1995), pp. 1082-1086. by T. Simonson, D. Perahia posted to dynamics electrostatics molecular protein by dfgreen on 2009-01-08 19:16:49 as along with 2 people chiufanlee onufriev
	Electrostatic aspects of protein-protein interactions. [My Copy] Current opinion in structural biology, Vol. 10, No. 2. (April 2000), pp. 153-159. by F. B. Sheinerman, R. Norel, B. Honig posted to electrostatics interactions protein-protein review by dfgreen on 2009-01-08 19:14:11 as along with 1 person bicko
	Electrostatics in biomolecular structure and dynamics [My Copy] Chemical Reviews, Vol. 90, No. 3. (1 May 1990), pp. 509-521. by Malcolm E. Davis, J. Andrew Mccammon posted to dynamics electrostatics molecular protein review by dfgreen on 2009-01-08 19:08:08 as along with 2 people scampos flbarroso
	Distance dependence and salt sensitivity of pairwise, coulombic interactions in a protein [My Copy] Protein Sci, Vol. 11, No. 5. (1 May 2002), pp. 1004-1016. by Kelly K. Lee, Carolyn A. Fitch, E. B. Garcia-Moreno posted to electrostatics pka protein by dfgreen on 2009-01-08 18:57:48 as along with 1 person mikaellund
	Electrostatic Effects in Highly Charged Proteins: Salt Sensitivity of pKa Values of Histidines in Staphylococcal Nuclease† [My Copy] Biochemistry, Vol. 41, No. 17. (1 April 2002), pp. 5656-5667. by Kelly K. Lee, Carolyn A. Fitch, Juliette T. Lecomte, E. B. Garcia-Moreno posted to electrostatics pka protein by dfgreen on 2009-01-08 18:55:38 as
	High apparent dielectric constants in the interior of a protein reflect water penetration. [My Copy] Biophysical journal, Vol. 79, No. 3. (September 2000), pp. 1610-1620. by J. J. Dwyer, A. G. Gittis, D. A. Karp, et al.E. E. Lattman, D. S. Spencer, W. E. Stites, B. García-Moreno E posted to electrostatics by dfgreen on 2009-01-08 18:54:01 as
	Experimental measurement of the effective dielectric in the hydrophobic core of a protein. [My Copy] Biophysical chemistry, Vol. 64, No. 1-3. (28 February 1997), pp. 211-224. by B. García-Moreno, J. J. Dwyer, A. G. Gittis, E. E. Lattman, D. S. Spencer, W. E. Stites posted to electrostatics by dfgreen on 2009-01-08 18:52:02 as
	Dielectric properties of trypsin inhibitor and lysozyme calculated from molecular dynamics simulations [My Copy] The Journal of Physical Chemistry, Vol. 97, No. 9. (1 March 1993), pp. 2009-2014. by Paul E. Smith, Roger M. Brunne, Alan E. Mark, Wilfred F. Van Gunsteren posted to dynamics electrostatics molecular by dfgreen on 2009-01-08 18:50:28 as
	Poisson-Boltzmann analysis of the lambda repressor-operator interaction. [My Copy] Biophysical journal, Vol. 63, No. 5. (November 1992), pp. 1280-1285. by M. Zacharias, B. A. Luty, M. E. Davis, J. A. McCammon posted to binding dna electrostatics protein by dfgreen on 2009-01-08 18:46:48 as along with 1 person flbarroso
	Specific amino acid recognition by aspartyl-tRNA synthetase studied by free energy simulations. [My Copy] Journal of molecular biology, Vol. 275, No. 5. (6 February 1998), pp. 823-846. by G. Archontis, T. Simonson, D. Moras, M. Karplus posted to binding dynamics electrostatics free-energy ligand molecular perturbation specificity by dfgreen on 2009-01-08 18:44:47 as
	A Poisson−Boltzmann Study of Charge Insertion in an Enzyme Active Site: The Effect of Dielectric Relaxation [My Copy] The Journal of Physical Chemistry B, Vol. 103, No. 29. (1 July 1999), pp. 6142-6156. by Thomas Simonson, Georgios Archontis, Martin Karplus posted to binding dynamics electrostatics ligand molecular by dfgreen on 2009-01-08 18:41:34 as
	A Ligand That Is Predicted to Bind Better to Avidin than Biotin: Insights from Computational Fluorine Scanning [My Copy] Journal of the American Chemical Society, Vol. 122, No. 16. (1 April 2000), pp. 3909-3916. by Bernd Kuhn, Peter A. Kollman posted to design dynamics electrostatics ligand molecular by dfgreen on 2009-01-08 18:37:36 as
	Small Molecule pKa Prediction with Continuum Electrostatics Calculations [My Copy] Journal of the American Chemical Society, Vol. 116, No. 22. (1 November 1994), pp. 10298-10299. by Michael J. Potter, Michael K. Gilson, Andrew J. Mccammon posted to electrostatics pka by dfgreen on 2009-01-08 18:29:53 as
	Calculation of the pKa values for the ligands and side chains of Escherichia coli D-alanine:D-alanine ligase. [My Copy] J Med Chem, Vol. 42, No. 1. (14 January 1999), pp. 109-117. by H. A. Carlson, J. M. Briggs, J. A. McCammon posted to electrostatics pka protein by dfgreen on 2009-01-08 18:27:54 as along with 1 person blackbart
	Binding free energies and free energy components from molecular dynamics and Poisson-Boltzmann calculations. Application to amino acid recognition by aspartyl-tRNA synthetase, [My Copy] Journal of Molecular Biology, Vol. 306, No. 2. (16 February 2001), pp. 307-327. by Georgios Archontis, Thomas Simonson, Martin Karplus posted to binding dynamics electrostatics ligand molecular by dfgreen on 2009-01-08 18:24:24 as along with 2 people flbarroso dmobley
	On the calculation of pKas in proteins. [My Copy] Proteins, Vol. 15, No. 3. (March 1993), pp. 252-265. by A. S. Yang, M. R. Gunner, R. Sampogna, K. Sharp, B. Honig posted to electrostatics pka protein by dfgreen on 2009-01-08 18:17:49 as
	Prediction of Ph-dependent Properties of Proteins [My Copy] Journal of Molecular Biology, Vol. 238, No. 3. (5 May 1994), pp. 415-436. by J. Antosiewicz posted to electrostatics pka protein by dfgreen on 2009-01-08 18:15:50 as along with 2 people scampos RamuAnandakrishnan
	Improving the accuracy of protein pKa calculations: conformational averaging versus the average structure. [My Copy] Proteins, Vol. 33, No. 2. (1 November 1998), pp. 145-158. by H. W. van Vlijmen, M. Schaefer, M. Karplus posted to dynamics electrostatics molecular pka protein by dfgreen on 2009-01-08 18:09:25 as along with 2 people franklu310 RamuAnandakrishnan
	Combining conformational flexibility and continuum electrostatics for calculating pK(a)s in proteins. [My Copy] Biophys J, Vol. 83, No. 4. (October 2002), pp. 1731-1748. by R. E. Georgescu, E. G. Alexov, M. R. Gunner posted to electrostatics monte-carlo pka protein by dfgreen on 2009-01-08 18:05:30 as along with 2 people blackbart sim82
	Prediction of pKa shifts in proteins using a combination of molecular mechanical and continuum solvent calculations [My Copy] Journal of Computational Chemistry, Vol. 25, No. 15. (2004), pp. 1865-1872. by Bernd Kuhn, Peter A. Kollman, Martin Stahl posted to dynamics electrostatics molecular pka protein by dfgreen on 2009-01-08 18:00:51 as along with 3 people and 1 group flbarroso sobolevnrm sim82 baker-group
	Experimental pKa Values of Buried Residues: Analysis with Continuum Methods and Role of Water Penetration [My Copy] Biophys. J., Vol. 82, No. 6. (1 June 2002), pp. 3289-3304. by Carolyn A. Fitch, Daniel A. Karp, Kelly K. Lee, Wesley E. Stites, Eaton E. Lattman, E. B. Garcia-Moreno posted to electrostatics pka protein by dfgreen on 2009-01-08 17:53:14 as along with 1 person paulschlesinger
	Salt effects on ionization equilibria of histidines in myoglobin. [My Copy] Biophysical journal, Vol. 79, No. 3. (September 2000), pp. 1637-1654. by Y. H. Kao, C. A. Fitch, S. Bhattacharya, C. J. Sarkisian, J. T. Lecomte, B. García-Moreno E posted to electrostatics pka protein by dfgreen on 2009-01-08 17:50:34 as
	Theoretical and Experimental Analysis of Ionization Equilibria in Ovomucoid Third Domain† [My Copy] Biochemistry, Vol. 37, No. 24. (1 June 1998), pp. 8643-8652. by William R. Forsyth, Michael K. Gilson, Jan Antosiewicz, Olav R. Jaren, Andrew D. Robertson posted to electrostatics pka protein by dfgreen on 2009-01-08 17:48:36 as
	Atomic Radii for Continuum Electrostatics Calculations Based on Molecular Dynamics Free Energy Simulations [My Copy] The Journal of Physical Chemistry B, Vol. 101, No. 26. (1 June 1997), pp. 5239-5248. by Mafalda Nina, Dmitri Beglov, Benoit Roux posted to electrostatics free-energy perturbation solvation by dfgreen on 2009-01-08 17:46:14 as along with 3 people ckmyo dmitry_s_yershov stephenbond

Note: You may cite this page as: http://www.citeulike.org/user/dfgreen/tag/electrostatics

Result page: 1 2 Next

file-import-09-01-07b	274
electrostatics	96
protein	90
design	63
dynamics	47
molecular	47
ligand	46
solvation	44
binding	39
packing	19
quantum-mechanics	19
charges	18
optimization	18
free-energy	17
interactions	17
pka	17
review	17
perturbation	16
ab-initio	15
force-fields	15
generalized-born	13
hydrophobic	13
engineering	11
protein-protein	11
software	11
specificity	9
stability	9
poisson-boltzmann	7
structure	7
biopharmaceuticals	6
carbohydrate	6
conformational	6
docking	5
enzyme	5
biology	4
catalysis	4
dna	4
homology	4
preferences	4
sequence	4
systems	4
entropy	3
kinetics	3
linear-programming	3
quadratic-programming	3
semi-empirical	3
continuum-vdw	2
monte-carlo	2
protonation	2
rna	2
structure-prediction	2
visualization	2
water	2
action-at-a-distance	1
allostery	1
analysis	1
atp	1
brownian	1
calmodulin	1
dissociation	1
effect	1
electrochemistry	1
folding	1
g-protein	1
harmonics	1
hierarchicies	1
mean-field	1
membrane-association	1
phylogeny	1
proteomics	1
resistance	1
rna-protein	1
senstivity	1
text	1
vibrational	1

dfgreen's electrostatics [96 articles] Export

dfgreen's tags