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Items: 1 to 20 of 136

1.

Anisotropic solvent model of the lipid bilayer. 1. Parameterization of long-range electrostatics and first solvation shell effects.

Lomize AL, Pogozheva ID, Mosberg HI.

J Chem Inf Model. 2011 Apr 25;51(4):918-29. doi: 10.1021/ci2000192.

2.

Anisotropic solvent model of the lipid bilayer. 2. Energetics of insertion of small molecules, peptides, and proteins in membranes.

Lomize AL, Pogozheva ID, Mosberg HI.

J Chem Inf Model. 2011 Apr 25;51(4):930-46. doi: 10.1021/ci200020k.

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4.

Self-Consistent Reaction Field Model for Aqueous and Nonaqueous Solutions Based on Accurate Polarized Partial Charges.

Marenich AV, Olson RM, Kelly CP, Cramer CJ, Truhlar DG.

J Chem Theory Comput. 2007 Nov;3(6):2011-33. doi: 10.1021/ct7001418.

PMID:
26636198
5.
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7.

Differential geometry based solvation model II: Lagrangian formulation.

Chen Z, Baker NA, Wei GW.

J Math Biol. 2011 Dec;63(6):1139-200. doi: 10.1007/s00285-011-0402-z.

9.

Halothane solvation in water and organic solvents from molecular simulations with new polarizable potential function.

Subbotina JO, Johannes J, Lev B, Noskov SY.

J Phys Chem B. 2010 May 20;114(19):6401-8. doi: 10.1021/jp908339j.

PMID:
20411978
10.

Parameterization of the Hamiltonian Dielectric Solvent (HADES) Reaction-Field Method for the Solvation Free Energies of Amino Acid Side-Chain Analogs.

Zachmann M, Mathias G, Antes I.

Chemphyschem. 2015 Jun 8;16(8):1739-49. doi: 10.1002/cphc.201402861.

PMID:
25820235
11.

Electrostatic polarization effects and hydrophobic hydration in ethanol-water solutions from molecular dynamics simulations.

Zhong Y, Patel S.

J Phys Chem B. 2009 Jan 22;113(3):767-78. doi: 10.1021/jp807053p.

PMID:
19115819
12.

Estimates of ligand-binding affinities supported by quantum mechanical methods.

Söderhjelm P, Kongsted J, Genheden S, Ryde U.

Interdiscip Sci. 2010 Mar;2(1):21-37. doi: 10.1007/s12539-010-0083-0.

PMID:
20640794
13.

Strategy using three layers of surface charge for computing solvation free energy of ions.

Yang PK.

Biophys Chem. 2013 Dec 31;184:87-94. doi: 10.1016/j.bpc.2013.09.007.

PMID:
24157373
14.

Solvation forces on biomolecular structures: a comparison of explicit solvent and Poisson-Boltzmann models.

Wagoner J, Baker NA.

J Comput Chem. 2004 Oct;25(13):1623-9. Erratum in: J Comput Chem. 2005 Jun;26(8):863. J Comput Chem. 2004 Nov 15;25(14):1801.

PMID:
15264256
15.

Prediction of SAMPL2 aqueous solvation free energies and tautomeric ratios using the SM8, SM8AD, and SMD solvation models.

Ribeiro RF, Marenich AV, Cramer CJ, Truhlar DG.

J Comput Aided Mol Des. 2010 Apr;24(4):317-33. doi: 10.1007/s10822-010-9333-9.

PMID:
20358259
16.

Footprinting molecular electrostatic potential surfaces for calculation of solvation energies.

Calero CS, Farwer J, Gardiner EJ, Hunter CA, Mackey M, Scuderi S, Thompson S, Vinter JG.

Phys Chem Chem Phys. 2013 Nov 7;15(41):18262-73. doi: 10.1039/c3cp53158a.

PMID:
24064723
17.

Development of structure-lipid bilayer permeability relationships for peptide-like small organic molecules.

Cao Y, Xiang TX, Anderson BD.

Mol Pharm. 2008 May-Jun;5(3):371-88. doi: 10.1021/mp700100n.

PMID:
18355031
19.

I-SOLV: a new surface-based empirical model for computing solvation free energies.

Wang R, Lin F, Xu Y, Cheng T.

J Mol Graph Model. 2007 Jul;26(1):368-77.

PMID:
17317248
20.

Biomolecular electrostatics and solvation: a computational perspective.

Ren P, Chun J, Thomas DG, Schnieders MJ, Marucho M, Zhang J, Baker NA.

Q Rev Biophys. 2012 Nov;45(4):427-91. doi: 10.1017/S003358351200011X. Review.

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