-
1
-
-
8644243613
-
Partition coefficients and their uses
-
Leo A, Hansch C, Elkins D. Partition coefficients and their uses. Chem Rev. 1971; 71( 6): 525-616.
-
(1971)
Chem Rev.
, vol.71
, Issue.6
, pp. 525-616
-
-
Leo, A.1
Hansch, C.2
Elkins, D.3
-
2
-
-
0007818845
-
Investigation of structure, dynamics and solvation in 1-octanol and its water-saturated solution: molecular dynamics and free-energy perturbation studies
-
Debolt SE, Kollman PA. Investigation of structure, dynamics and solvation in 1-octanol and its water-saturated solution: molecular dynamics and free-energy perturbation studies. J Am Chem Soc. 1995; 117( 19): 5316-5340.
-
(1995)
J Am Chem Soc.
, vol.117
, Issue.19
, pp. 5316-5340
-
-
Debolt, S.E.1
Kollman, P.A.2
-
3
-
-
33644902649
-
Microscopic structure and solvation in dry and wet octanol
-
Chen B, Siepmann JI. Microscopic structure and solvation in dry and wet octanol. J Phys Chem B. 2006; 110( 8): 3555-3563.
-
(2006)
J Phys Chem B.
, vol.110
, Issue.8
, pp. 3555-3563
-
-
Chen, B.1
Siepmann, J.I.2
-
6
-
-
66049089399
-
Solubility in Food, Pharmaceuticals, and Cosmetic Industries
-
Letcher TM, ed. Cambridge: Royal Society of Chemistry
-
Pinho SP, Macedo EA. Solubility in Food, Pharmaceuticals, and Cosmetic Industries. in: Developments and Applications in Solubility. Letcher TM, ed. Cambridge: Royal Society of Chemistry; 2003: 309-326.
-
(2003)
Developments and Applications in Solubility
, pp. 309-326
-
-
Pinho, S.P.1
Macedo, E.A.2
-
8
-
-
0017489826
-
Partition coefficient and bioaccumulation of selected organic chemicals
-
Chiou CT, Freed VH, Schmedding DW, Kohnert RL. Partition coefficient and bioaccumulation of selected organic chemicals. Environ Sci Techn. 1977; 11( 5): 475-478.
-
(1977)
Environ Sci Techn.
, vol.11
, Issue.5
, pp. 475-478
-
-
Chiou, C.T.1
Freed, V.H.2
Schmedding, D.W.3
Kohnert, R.L.4
-
9
-
-
0020128914
-
Correlation of bioconcentration factors
-
Mackay D. Correlation of bioconcentration factors. Environ. Sci. Techn. 1982; 16( 5): 274-278.
-
(1982)
Environ. Sci. Techn.
, vol.16
, Issue.5
, pp. 274-278
-
-
Mackay, D.1
-
10
-
-
0031647914
-
Partition coefficients for environmentally important, multifunctional organic compounds in hexane + water
-
Schulte J, Durr J, Ritter S, Hauthal WG, Quittzsch K, Maurer G. Partition coefficients for environmentally important, multifunctional organic compounds in hexane + water. J Chem Eng Data. 1998; 43: 69-73.
-
(1998)
J Chem Eng Data
, vol.43
, pp. 69-73
-
-
Schulte, J.1
Durr, J.2
Ritter, S.3
Hauthal, W.G.4
Quittzsch, K.5
Maurer, G.6
-
11
-
-
0036179239
-
Experimental and computational screening models for prediction of aqueous drug solubility
-
Bergstrom CAS, Norinder U, Luthman K, Artursson P. Experimental and computational screening models for prediction of aqueous drug solubility. Pharm Res. 2002; 19( 2): 182-188.
-
(2002)
Pharm Res.
, vol.19
, Issue.2
, pp. 182-188
-
-
Bergstrom, C.A.S.1
Norinder, U.2
Luthman, K.3
Artursson, P.4
-
12
-
-
12244263506
-
Comparison of a miniaturized shake-flask solubility method with automated potentiometric acid/base titrations and calculated solubilities
-
Glomme A, Marz J, Dressman JB. Comparison of a miniaturized shake-flask solubility method with automated potentiometric acid/base titrations and calculated solubilities. J Pharm Sci. 2005; 94( 1): 1-16.
-
(2005)
J Pharm Sci.
, vol.94
, Issue.1
, pp. 1-16
-
-
Glomme, A.1
Marz, J.2
Dressman, J.B.3
-
13
-
-
0040914011
-
ρ-π-σ analysis. A Method for the correlation of biological activity and chemical structure
-
Hansch C, Fujita T. ρ-π-σ analysis. A Method for the correlation of biological activity and chemical structure. J Am Chem Soc. 1964; 86( 8): 1616-1626.
-
(1964)
J Am Chem Soc.
, vol.86
, Issue.8
, pp. 1616-1626
-
-
Hansch, C.1
Fujita, T.2
-
14
-
-
24544469216
-
Calculating log P(Oct) from structures
-
Leo AJ. Calculating log P(Oct) from structures. Chem Rev. 1993; 93( 4): 1281-1306.
-
(1993)
Chem Rev.
, vol.93
, Issue.4
, pp. 1281-1306
-
-
Leo, A.J.1
-
15
-
-
0000433140
-
Prediction of solvation free energies of small organic molecules: Additive-constitutive models based on molecular fingerprints and atomic constants
-
Viswanadhan VN, Ghose AK, Singh UC, Wendoloski JJ. Prediction of solvation free energies of small organic molecules: Additive-constitutive models based on molecular fingerprints and atomic constants. J Chem Inf Comput Sci. 1999; 39( 2): 405-412.
-
(1999)
J Chem Inf Comput Sci.
, vol.39
, Issue.2
, pp. 405-412
-
-
Viswanadhan, V.N.1
Ghose, A.K.2
Singh, U.C.3
Wendoloski, J.J.4
-
16
-
-
39449135396
-
The trouble with QSAR (or how i learned to stop worrying and embrace fallacy)
-
Johnson S. The trouble with QSAR (or how i learned to stop worrying and embrace fallacy). J Chem Inf Model. 2008; 48: 25-26.
-
(2008)
J Chem Inf Model
, vol.48
, pp. 25-26
-
-
Johnson, S.1
-
17
-
-
0035162354
-
Linear free energy relationships used to evaluate equilibrium partitioning of organic compounds
-
Goss K, Schwarzenbach RP. Linear free energy relationships used to evaluate equilibrium partitioning of organic compounds. Environ Sci Techn. 2001; 35( 1): 1-9.
-
(2001)
Environ Sci Techn.
, vol.35
, Issue.1
, pp. 1-9
-
-
Goss, K.1
Schwarzenbach, R.P.2
-
18
-
-
13844270669
-
Polyparameter linear free energy relationships for estimating the equilibrium partition of organic compounds between water and the natural organic matter in soils and sediments
-
Nguyen TH, Goss K, Ball WP. Polyparameter linear free energy relationships for estimating the equilibrium partition of organic compounds between water and the natural organic matter in soils and sediments. Environ Sci Techn. 2005; 39( 4): 913-924.
-
(2005)
Environ Sci Techn.
, vol.39
, Issue.4
, pp. 913-924
-
-
Nguyen, T.H.1
Goss, K.2
Ball, W.P.3
-
19
-
-
0033971341
-
The n-octanol and n-hexane/water partition coefficient of environmentally relevant chemicals predicted from the mobile order and disorder (MOD) thermodynamics
-
Ruelle P. The n-octanol and n-hexane/water partition coefficient of environmentally relevant chemicals predicted from the mobile order and disorder (MOD) thermodynamics. Chemosphere. 2000; 40( 5): 457-512.
-
(2000)
Chemosphere.
, vol.40
, Issue.5
, pp. 457-512
-
-
Ruelle, P.1
-
20
-
-
0034728673
-
Prediction of properties from simulations: Free energies of solvation in hexadecane, octanol, and water
-
Duffy EM, Jorgensen WL. Prediction of properties from simulations: Free energies of solvation in hexadecane, octanol, and water. J Am Chem Soc. 2000; 122( 12): 2878-2888.
-
(2000)
J Am Chem Soc.
, vol.122
, Issue.12
, pp. 2878-2888
-
-
Duffy, E.M.1
Jorgensen, W.L.2
-
21
-
-
35948967691
-
Refinement of COSMO-SAC and the applications
-
Wang S, Sandler SI, Chen C-C. Refinement of COSMO-SAC and the applications. Ind Eng Chem Res. 2007; 46( 22): 7275-7288.
-
(2007)
Ind Eng Chem Res.
, vol.46
, Issue.22
, pp. 7275-7288
-
-
Wang, S.1
Sandler, S.I.2
Chen, C.-C.3
-
23
-
-
0000692122
-
Free energy perturbation study of octanol/water partition coefficients: Comparison with continuum GB/SA calculations
-
Best SA, Merz KM, Reynolds CH. Free energy perturbation study of octanol/water partition coefficients: Comparison with continuum GB/SA calculations. J Phys Chem B. 1999; 103( 4): 714-726.
-
(1999)
J Phys Chem B.
, vol.103
, Issue.4
, pp. 714-726
-
-
Best, S.A.1
Merz, K.M.2
Reynolds, C.H.3
-
24
-
-
0042943378
-
Theoretical determination of partition coefficients
-
Essex JW, Reynolds CA, Richards WG. Theoretical determination of partition coefficients. J Am Chem Soc. 1992; 114( 10): 3634-3639.
-
(1992)
J Am Chem Soc.
, vol.114
, Issue.10
, pp. 3634-3639
-
-
Essex, J.W.1
Reynolds, C.A.2
Richards, W.G.3
-
25
-
-
0031366060
-
Calculation of chloroform/water partition coefficients for the N-methylated nucleic acid bases
-
Eksterowicz JE, Miller JL, Kollman PA. Calculation of chloroform/water partition coefficients for the N-methylated nucleic acid bases. J Phys Chem B. 1997; 101( 50): 10971-10975.
-
(1997)
J Phys Chem B.
, vol.101
, Issue.50
, pp. 10971-10975
-
-
Eksterowicz, J.E.1
Miller, J.L.2
Kollman, P.A.3
-
26
-
-
38949113657
-
Prediction of partition coefficients by multiscale hybrid atomic-level/coarse-grain simulations
-
Michel J, Orsi M, Essex JW. Prediction of partition coefficients by multiscale hybrid atomic-level/coarse-grain simulations. J Phys Chem B. 2008; 112( 3): 657-660.
-
(2008)
J Phys Chem B.
, vol.112
, Issue.3
, pp. 657-660
-
-
Michel, J.1
Orsi, M.2
Essex, J.W.3
-
27
-
-
79955597262
-
Using molecular simulation to predict solvation and partition coefficients in solvents of different polarity
-
Garrido NM, Jorge M, Queimada AJ, Macedo EA, Economou IG. Using molecular simulation to predict solvation and partition coefficients in solvents of different polarity. Phys Chem Chem Phys. 2011; 13: 9155-9164.
-
(2011)
Phys Chem Chem Phys
, vol.13
, pp. 9155-9164
-
-
Garrido, N.M.1
Jorge, M.2
Queimada, A.J.3
Macedo, E.A.4
Economou, I.G.5
-
28
-
-
0028235721
-
Polychlorinated biphenyls (PCBs): Environmental impact, biochemical and toxic responses, and implications for risk assessment
-
Safe SH. Polychlorinated biphenyls (PCBs): Environmental impact, biochemical and toxic responses, and implications for risk assessment. Crit Rev Toxic. 1994; 24( 2): 87-149.
-
(1994)
Crit Rev Toxic.
, vol.24
, Issue.2
, pp. 87-149
-
-
Safe, S.H.1
-
29
-
-
17144437607
-
Bioavailability of sediment-associated pcdd/fs and pcdes: relative importance of contaminant and sediment characteristics and biological factors
-
Lyytikainen M, Hirva P, Minkkinen P, Hamalainen H, Rantalainen A, Mikkelson P, Paasivirta J, Kukkonen JVK. Bioavailability of sediment-associated pcdd/fs and pcdes: relative importance of contaminant and sediment characteristics and biological factors. Environ Sci Technol. 2003; 37( 17): 3926-3984.
-
(2003)
Environ Sci Technol.
, vol.37
, Issue.17
, pp. 3926-3984
-
-
Lyytikainen, M.1
Hirva, P.2
Minkkinen, P.3
Hamalainen, H.4
Rantalainen, A.5
Mikkelson, P.6
Paasivirta, J.7
Kukkonen, J.V.K.8
-
30
-
-
77956512551
-
Updated abraham solvation parameters for polychlorinated biphenyls
-
van Noort PCM, Haftka JH, Parsons JR. Updated abraham solvation parameters for polychlorinated biphenyls. Environ Sci Technol. 2010; 44: 7037-7042.
-
(2010)
Environ Sci Technol
, vol.44
, pp. 7037-7042
-
-
van Noort, P.C.M.1
Haftka, J.H.2
Parsons, J.R.3
-
31
-
-
59249098003
-
Estimation of amorphous organic carbon/water partition coefficients, subcooled liquid aqueous solubilities, and n-octanol/water partition coefficients of nonpolar chlorinated aromatic compounds from chlorine fragment constants
-
van Noort PCM. Estimation of amorphous organic carbon/water partition coefficients, subcooled liquid aqueous solubilities, and n-octanol/water partition coefficients of nonpolar chlorinated aromatic compounds from chlorine fragment constants. Chemosphere. 2009; 74: 1024-1030.
-
(2009)
Chemosphere
, vol.74
, pp. 1024-1030
-
-
van Noort, P.C.M.1
-
32
-
-
34547841352
-
QSPR prediction of n-octanol/water partition coefficient for polychlorinated biphenyls
-
Lu W, Chen Y, Liu M, Chen X, Hu Z. QSPR prediction of n-octanol/water partition coefficient for polychlorinated biphenyls. Chemosphere. 2007; 69( 3): 469-478.
-
(2007)
Chemosphere.
, vol.69
, Issue.3
, pp. 469-478
-
-
Lu, W.1
Chen, Y.2
Liu, M.3
Chen, X.4
Hu, Z.5
-
33
-
-
77953809652
-
QSPR/QSAR models for prediction of the physico-chemical properties and biological activity of polychlorinated diphenyl ethers (PCDEs)
-
Hui-Ying X, Jian-Wei Z, Gui-Xiang H, Wei W. QSPR/QSAR models for prediction of the physico-chemical properties and biological activity of polychlorinated diphenyl ethers (PCDEs). Chemosphere. 2010; 80: 665-670.
-
(2010)
Chemosphere
, vol.80
, pp. 665-670
-
-
Hui-Ying, X.1
Jian-Wei, Z.2
Gui-Xiang, H.3
Wei, W.4
-
34
-
-
33845279234
-
Linear solvation energy relationships 46: an improved equation for correlation and prediction of octanol water partition coefficients of organic nonelectrolytes (including strong hydrogen-bond donor solutes)
-
Kamlet MJ, Doherty RM, Abraham MH, Marcus Y, Taft RW. Linear solvation energy relationships 46: an improved equation for correlation and prediction of octanol water partition coefficients of organic nonelectrolytes (including strong hydrogen-bond donor solutes). J Phys Chem. 1988; 92( 18): 5244-5255.
-
(1988)
J Phys Chem.
, vol.92
, Issue.18
, pp. 5244-5255
-
-
Kamlet, M.J.1
Doherty, R.M.2
Abraham, M.H.3
Marcus, Y.4
Taft, R.W.5
-
35
-
-
84961979135
-
1-Octanol/water partition coefficients of n-alkanes from molecular simulations of absolute solvation free energies
-
Garrido NM, Queimada AJ, Jorge M, Macedo EA, Economou IG. 1-Octanol/water partition coefficients of n-alkanes from molecular simulations of absolute solvation free energies. J Chem Theory Comput. 2009; 5( 9): 2436-2446.
-
(2009)
J Chem Theory Comput.
, vol.5
, Issue.9
, pp. 2436-2446
-
-
Garrido, N.M.1
Queimada, A.J.2
Jorge, M.3
Macedo, E.A.4
Economou, I.G.5
-
36
-
-
33645104033
-
Force field evaluation for biomolecular simulation: Free enthalpies of solvation of polar and apolar compounds in various solvents
-
Geerke DP, van Gunsteren WF. Force field evaluation for biomolecular simulation: Free enthalpies of solvation of polar and apolar compounds in various solvents. Chemphyschem. 2006; 7( 3): 671-678.
-
(2006)
Chemphyschem.
, vol.7
, Issue.3
, pp. 671-678
-
-
Geerke, D.P.1
van Gunsteren, W.F.2
-
37
-
-
0034641331
-
Partitioning of alkane and alcohol solutes between water and (Dry or wet) 1-Octanol
-
Chen B, Siepmann JI. Partitioning of alkane and alcohol solutes between water and (Dry or wet) 1-Octanol. J Am Chem Soc. 2000; 122( 27): 6464-6467.
-
(2000)
J Am Chem Soc.
, vol.122
, Issue.27
, pp. 6464-6467
-
-
Chen, B.1
Siepmann, J.I.2
-
38
-
-
77949975511
-
Potentials and algorithms for incorporating polarizability in computer simulations
-
Rick SW, Stuart SJ. Potentials and algorithms for incorporating polarizability in computer simulations. Rev Comput Chem. 2002; 18: 89-146.
-
(2002)
Rev Comput Chem
, vol.18
, pp. 89-146
-
-
Rick, S.W.1
Stuart, S.J.2
-
40
-
-
0000249851
-
Avoiding singularities and numerical instabilities in free energy calculations based on molecular simulations
-
Beuler TM R, van Schaik RC, Gerber PR, van Gunsteren WF. Avoiding singularities and numerical instabilities in free energy calculations based on molecular simulations. Chem Phys Lett. 1994; 222: 529-539.
-
(1994)
Chem Phys Lett
, vol.222
, pp. 529-539
-
-
Beuler, T.R.1
van Schaik, R.C.2
Gerber, P.R.3
van Gunsteren, W.F.4
-
41
-
-
74149092973
-
Molecular simulation of the hydration Gibbs energy of barbiturates
-
Garrido NM, Jorge M, Queimada AJ, Economou IG, Macedo EA. Molecular simulation of the hydration Gibbs energy of barbiturates. Fluid Phase Equilib. 2010; 289: 148-155.
-
(2010)
Fluid Phase Equilib
, vol.289
, pp. 148-155
-
-
Garrido, N.M.1
Jorge, M.2
Queimada, A.J.3
Economou, I.G.4
Macedo, E.A.5
-
42
-
-
77951141262
-
The effect of integration method on the accuracy and computational efficiency of free energy calculations using thermodynamic integration
-
Jorge M, Garrido NM, Queimada AJ, Economou IG, Macedo EA. The effect of integration method on the accuracy and computational efficiency of free energy calculations using thermodynamic integration. J Chem Theory Comput. 2010; 6( 4): 1018-1027.
-
(2010)
J Chem Theory Comput.
, vol.6
, Issue.4
, pp. 1018-1027
-
-
Jorge, M.1
Garrido, N.M.2
Queimada, A.J.3
Economou, I.G.4
Macedo, E.A.5
-
43
-
-
0001061046
-
Transferable potentials for phase equilibria. 1. United-atom description of n-alkanes
-
Martin MG, Siepmann JI. Transferable potentials for phase equilibria. 1. United-atom description of n-alkanes. J Phys Chem B. 1998; 102( 14): 2569-2577.
-
(1998)
J Phys Chem B.
, vol.102
, Issue.14
, pp. 2569-2577
-
-
Martin, M.G.1
Siepmann, J.I.2
-
44
-
-
0000013131
-
Novel configurational-bias Monte Carlo method for branched molecules. Transferable potentials for phase equilibria. 2. United-atom description of branched alkanes
-
Martin MG, Siepmann JI. Novel configurational-bias Monte Carlo method for branched molecules. Transferable potentials for phase equilibria. 2. United-atom description of branched alkanes. J Phys Chem B. 1999; 103( 21): 4508-4517.
-
(1999)
J Phys Chem B.
, vol.103
, Issue.21
, pp. 4508-4517
-
-
Martin, M.G.1
Siepmann, J.I.2
-
45
-
-
0037134595
-
Monte Carlo calculations for alcohols and their mixtures with alkanes. Transferable potentials for phase equilibria. 5. United-atom description of primary, secondary, and tertiary alcohols
-
Chen B, Potoff JJ, Siepmann JI. Monte Carlo calculations for alcohols and their mixtures with alkanes. Transferable potentials for phase equilibria. 5. United-atom description of primary, secondary, and tertiary alcohols. J Phys Chem B. 2001; 105( 15): 3093-3104.
-
(2001)
J Phys Chem B.
, vol.105
, Issue.15
, pp. 3093-3104
-
-
Chen, B.1
Potoff, J.J.2
Siepmann, J.I.3
-
46
-
-
9144220288
-
Transferable potentials for phase equilibria. 6. United-atom description for ethers, glycols, ketones, and aldehydes
-
Stubbs JM, Potoff JJ, Siepmann JI. Transferable potentials for phase equilibria. 6. United-atom description for ethers, glycols, ketones, and aldehydes. J Phys Chem B. 2004; 108( 45): 17596-17605.
-
(2004)
J Phys Chem B.
, vol.108
, Issue.45
, pp. 17596-17605
-
-
Stubbs, J.M.1
Potoff, J.J.2
Siepmann, J.I.3
-
47
-
-
34848823435
-
Transferable potentials for phase equilibria. 9. explicit hydrogen description of benzene and five-membered and six-membered heterocyclic aromatic compounds
-
Rai N, Siepmann JI. Transferable potentials for phase equilibria. 9. explicit hydrogen description of benzene and five-membered and six-membered heterocyclic aromatic compounds. J Phys Chem B. 2007; 111: 10790-10799.
-
(2007)
J Phys Chem B
, vol.111
, pp. 10790-10799
-
-
Rai, N.1
Siepmann, J.I.2
-
48
-
-
84860601422
-
Predicting hydration gibbs energies of alkyl-aromatics using molecular simulation: a comparison of current force fields and the development of a new parameter set for accurate solvation data
-
Submitted for publication.
-
Garrido NM, Jorge M, Queimada AJ, Economou IG, Macedo EA. Predicting hydration gibbs energies of alkyl-aromatics using molecular simulation: a comparison of current force fields and the development of a new parameter set for accurate solvation data. Submitted for publication. 2011.
-
(2011)
-
-
Garrido, N.M.1
Jorge, M.2
Queimada, A.J.3
Economou, I.G.4
Macedo, E.A.5
-
49
-
-
0032484752
-
Engineering a molecular model for water phase equilibrium over a wide temperature range
-
Boulougouris GC, Economou IG, Theodorou DN. Engineering a molecular model for water phase equilibrium over a wide temperature range. J Phys Chem B. 1998; 102( 6): 1029-1035.
-
(1998)
J Phys Chem B.
, vol.102
, Issue.6
, pp. 1029-1035
-
-
Boulougouris, G.C.1
Economou, I.G.2
Theodorou, D.N.3
-
50
-
-
7044260905
-
Free energies of hydration from a generalized born model and an all-atom force field
-
Jorgensen WL, Ulmschneider JP, Tirado-Rives J. Free energies of hydration from a generalized born model and an all-atom force field. J Phys Chem. B. 2004; 108: 16264-16270.
-
(2004)
J Phys Chem. B.
, vol.108
, pp. 16264-16270
-
-
Jorgensen, W.L.1
Ulmschneider, J.P.2
Tirado-Rives, J.3
-
51
-
-
46249092554
-
GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation
-
Hess B, Kutzner C, van der Spoel D, Lindahl E. GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation. J Chem. Theory Comput. 2008; 4( 3): 435-447.
-
(2008)
J Chem. Theory Comput.
, vol.4
, Issue.3
, pp. 435-447
-
-
Hess, B.1
Kutzner, C.2
van der Spoel, D.3
Lindahl, E.4
-
52
-
-
84943200457
-
A leap-frog algorithm for stochastic dynamics
-
van Gunsteren W, Berendsen H. A leap-frog algorithm for stochastic dynamics. Mol Sim. 1988; 1( 3): 173-185.
-
(1988)
Mol Sim.
, vol.1
, Issue.3
, pp. 173-185
-
-
van Gunsteren, W.1
Berendsen, H.2
-
53
-
-
0000388705
-
LINCS: A linear constraint solver for molecular simulations
-
Hess B, Bekker H, Berendsen HJC, Fraaije J. LINCS: A linear constraint solver for molecular simulations. J Comp Chem. 1997; 18( 12): 1463-1472.
-
(1997)
J Comp Chem.
, vol.18
, Issue.12
, pp. 1463-1472
-
-
Hess, B.1
Bekker, H.2
Berendsen, H.J.C.3
Fraaije, J.4
-
54
-
-
84986440341
-
Settle - an analytical version of the shake and rattle agorithm for rigid water molecules
-
Miyamoto S, Kollman PA. Settle - an analytical version of the shake and rattle agorithm for rigid water molecules. J Comp Chem. 1992; 13( 8): 952-962.
-
(1992)
J Comp Chem.
, vol.13
, Issue.8
, pp. 952-962
-
-
Miyamoto, S.1
Kollman, P.A.2
-
55
-
-
74149092973
-
Hydration of substituted barbiturates by molecular simulation: A free energy approach
-
Garrido NM, Jorge M, Queimada AJ, Economou IG, Macedo EA. Hydration of substituted barbiturates by molecular simulation: A free energy approach. Fluid Phase Equilib. 2010; 289: 148-155.
-
(2010)
Fluid Phase Equilib
, vol.289
, pp. 148-155
-
-
Garrido, N.M.1
Jorge, M.2
Queimada, A.J.3
Economou, I.G.4
Macedo, E.A.5
-
56
-
-
0000115003
-
A local reaction field method for fast evaluation of long-range electrostatic interactions in molecular simulations
-
Lee FS, Warshel A. A local reaction field method for fast evaluation of long-range electrostatic interactions in molecular simulations. J Chem Phys. 1992; 97( 5): 3100-3107.
-
(1992)
J Chem Phys.
, vol.97
, Issue.5
, pp. 3100-3107
-
-
Lee, F.S.1
Warshel, A.2
-
57
-
-
0141990949
-
Extremely precise free energy calculations of amino acid side chain analogs: Comparison of common molecular mechanics force fields for proteins
-
Shirts MR, Pitera JW, Swope WC, Pande VS. Extremely precise free energy calculations of amino acid side chain analogs: Comparison of common molecular mechanics force fields for proteins. J Chem Phys. 2003; 119( 11): 5740-5761.
-
(2003)
J Chem Phys.
, vol.119
, Issue.11
, pp. 5740-5761
-
-
Shirts, M.R.1
Pitera, J.W.2
Swope, W.C.3
Pande, V.S.4
-
59
-
-
33750587438
-
Molecular dynamics with coupling to an external bath
-
Berendsen HJC, Postma JPM, Vangunsteren WF, Dinola A, Haak JR. Molecular dynamics with coupling to an external bath. J Chem Phys. 1984; 81( 8): 3684-3690.
-
(1984)
J Chem Phys.
, vol.81
, Issue.8
, pp. 3684-3690
-
-
Berendsen, H.J.C.1
Postma, J.P.M.2
Vangunsteren, W.F.3
Dinola, A.4
Haak, J.R.5
-
60
-
-
33646887390
-
On the limited memory BFGS method for large-scale optimization
-
Liu DC, Nocedal J. On the limited memory BFGS method for large-scale optimization. Math Programm. 1989; 45( 3): 503-528.
-
(1989)
Math Programm.
, vol.45
, Issue.3
, pp. 503-528
-
-
Liu, D.C.1
Nocedal, J.2
-
61
-
-
0344178265
-
A general treatment of solubility. 1. The QSPR correlation of solvation free energies of single solutes in series of solvents
-
Katritzky AR, Oliferenko AA, Oliferenko PV, Petrukhin R, Tatham DB, Maran U, Lomaka A, Acree JrAE. A general treatment of solubility. 1. The QSPR correlation of solvation free energies of single solutes in series of solvents. J Chem Inf Comput Sci. 2003; 43: 1794-1805.
-
(2003)
J Chem Inf Comput Sci
, vol.43
, pp. 1794-1805
-
-
Katritzky, A.R.1
Oliferenko, A.A.2
Oliferenko, P.V.3
Petrukhin, R.4
Tatham, D.B.5
Maran, U.6
Lomaka, A.7
Acree Jr., A.E.8
-
62
-
-
39749178969
-
Predicting small-molecule solvation free energies: an informal blind test for computational chemistry
-
Nicholls A, Mobley DL, Guthrie JP, Chodera JD, Bayly CI, Cooper MD, Pande VS. Predicting small-molecule solvation free energies: an informal blind test for computational chemistry. J Med Chem. 2008; 51: 769-779.
-
(2008)
J Med Chem
, vol.51
, pp. 769-779
-
-
Nicholls, A.1
Mobley, D.L.2
Guthrie, J.P.3
Chodera, J.D.4
Bayly, C.I.5
Cooper, M.D.6
Pande, V.S.7
-
64
-
-
34548703110
-
Alchemical free energy calculations: ready for prime time?
-
Shirts MR, Mobley DL, Chodera JD. Alchemical free energy calculations: ready for prime time? Ann Rep Comput Chem. 2007; 3( 4): 41-59.
-
(2007)
Ann Rep Comput Chem.
, vol.3
, Issue.4
, pp. 41-59
-
-
Shirts, M.R.1
Mobley, D.L.2
Chodera, J.D.3
-
65
-
-
65249187748
-
Small molecule hydration free energies in explicit solvent: An extensive test of fixed-charge atomistic simulations
-
Mobley DL, Bayly CI, Cooper MD, Shirts MR, Dill KA. Small molecule hydration free energies in explicit solvent: An extensive test of fixed-charge atomistic simulations. J Chem Theory Comput. 2009; 5( 2): 350-358.
-
(2009)
J Chem Theory Comput.
, vol.5
, Issue.2
, pp. 350-358
-
-
Mobley, D.L.1
Bayly, C.I.2
Cooper, M.D.3
Shirts, M.R.4
Dill, K.A.5
-
66
-
-
0037439922
-
Using pc clusters to evaluate the transferability of molecular mechanics force fields for proteins
-
Okur A, Strockbine B, Hornak V, Simmerling C. Using pc clusters to evaluate the transferability of molecular mechanics force fields for proteins. J Comput Chem. 2003; 24: 21-31.
-
(2003)
J Comput Chem
, vol.24
, pp. 21-31
-
-
Okur, A.1
Strockbine, B.2
Hornak, V.3
Simmerling, C.4
-
67
-
-
29044442254
-
Molecular modeling of organic and biomolecular systems using boss and mcpro
-
Jorgensen WL, Tirado-Rives J. Molecular modeling of organic and biomolecular systems using boss and mcpro. J Comput Chem. 2005; 26( 16): 1689-1700.
-
(2005)
J Comput Chem.
, vol.26
, Issue.16
, pp. 1689-1700
-
-
Jorgensen, W.L.1
Tirado-Rives, J.2
-
68
-
-
0029912748
-
Development and testing of the OPLS all-atom force field on conformational energetics and properties of organic liquids
-
Jorgensen WL, Maxwell DS, Tirado-Rives J. Development and testing of the OPLS all-atom force field on conformational energetics and properties of organic liquids. J Am Chem Soc. 1996; 118( 45): 11225-11236.
-
(1996)
J Am Chem Soc.
, vol.118
, Issue.45
, pp. 11225-11236
-
-
Jorgensen, W.L.1
Maxwell, D.S.2
Tirado-Rives, J.3
-
69
-
-
25644439980
-
Detailed considerations for a balanced and broadly applicable force field: a study of substituted benzenes modeled with OPLS-AA
-
Price DJ, Brooks IIICL. Detailed considerations for a balanced and broadly applicable force field: a study of substituted benzenes modeled with OPLS-AA. J Comput Chem. 2005; 26: 1529-1541.
-
(2005)
J Comput Chem
, vol.26
, pp. 1529-1541
-
-
Price, D.J.1
Brooks III, C.L.2
-
70
-
-
4444282928
-
A biomolecular force field based on the free enthalpy of hydration and solvation: The GROMOS force-field parameter sets 53A5 and 53A6
-
Oostenbrink C, Villa A, Mark AE, Van Gunsteren WF. A biomolecular force field based on the free enthalpy of hydration and solvation: The GROMOS force-field parameter sets 53A5 and 53A6. J Comp Chem. 2004; 25( 13): 1656-1676.
-
(2004)
J Comp Chem.
, vol.25
, Issue.13
, pp. 1656-1676
-
-
Oostenbrink, C.1
Villa, A.2
Mark, A.E.3
Van Gunsteren, W.F.4
-
71
-
-
37049082205
-
A Thermodynamic and solvatochromic investigation of the effect of water on the phase transfer properties of Ocatn-1-ol
-
Dallas AJ, Carr PW. A Thermodynamic and solvatochromic investigation of the effect of water on the phase transfer properties of Ocatn-1-ol. J Chem Soc Perkin Trans 2. 1992( 12): 2155-2161.
-
(1992)
J Chem Soc Perkin Trans 2.
, Issue.12
, pp. 2155-2161
-
-
Dallas, A.J.1
Carr, P.W.2
-
72
-
-
0021685194
-
Accurate, wide-range, automated, high-performance liquid chromatographic method for the estimation of octanol/water partition coefficients I: Effect of chromatographic conditions and procedure variables on accuracy and reproducibility of the method
-
Garst JE, Wilson WC. Accurate, wide-range, automated, high-performance liquid chromatographic method for the estimation of octanol/water partition coefficients I: Effect of chromatographic conditions and procedure variables on accuracy and reproducibility of the method. J Pharm Sci. 1984; 73( 11): 1616-1623.
-
(1984)
J Pharm Sci.
, vol.73
, Issue.11
, pp. 1616-1623
-
-
Garst, J.E.1
Wilson, W.C.2
-
73
-
-
0026329516
-
Chemical topology and ecotoxicology
-
Sabljic A. Chemical topology and ecotoxicology. Sci Total Environ. 1991; 109/110: 197-220.
-
(1991)
Sci Total Environ.
, vol.109-110
, pp. 197-220
-
-
Sabljic, A.1
-
74
-
-
0036628547
-
Novel methods for the prediction of log P, pKa, and log D
-
Xing L, Glen RC. Novel methods for the prediction of log P, pKa, and log D. J Chem Inf Comput Sci. 2002; 42: 796-805.
-
(2002)
J Chem Inf Comput Sci
, vol.42
, pp. 796-805
-
-
Xing, L.1
Glen, R.C.2
-
75
-
-
0028464119
-
Computer automated log p calculations based on an extended group contribution approach
-
Klopman G, Li J-Y, Wang S, Dimayuga M. Computer automated log p calculations based on an extended group contribution approach. J Chem Inf Comput Sci. 1994; 34: 752-781.
-
(1994)
J Chem Inf Comput Sci
, vol.34
, pp. 752-781
-
-
Klopman, G.1
Li, J.-Y.2
Wang, S.3
Dimayuga, M.4
-
76
-
-
0032112162
-
Toward a principled methodology for neural network design and performance evaluation in QSAR. Application to the prediction of logp
-
Duprat AF, Huynh T, Dreyfus G. Toward a principled methodology for neural network design and performance evaluation in QSAR. Application to the prediction of logp. J Chem Inf Comput Sci. 1998; 38: 586-594.
-
(1998)
J Chem Inf Comput Sci
, vol.38
, pp. 586-594
-
-
Duprat, A.F.1
Huynh, T.2
Dreyfus, G.3
-
77
-
-
0000055756
-
QM/NN QSPR models with error estimation: Vapor pressure and logp
-
Beck B, Breindl A, Clark T. QM/NN QSPR models with error estimation: Vapor pressure and logp. J Chem Inf Comput Sci. 2000; 40: 1046-1054.
-
(2000)
J Chem Inf Comput Sci
, vol.40
, pp. 1046-1054
-
-
Beck, B.1
Breindl, A.2
Clark, T.3
|