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Did you mean amso (209 results)?
Calculation of solvation and binding free energy differences between VX-478 and its analogs by free energy perturbation and AMSOL methods.
Rao BG, Kim EE, Murcko MA. Rao BG, et al. J Comput Aided Mol Des. 1996 Feb;10(1):23-30. doi: 10.1007/BF00124462. J Comput Aided Mol Des. 1996. PMID: 8786412
The solvation free energies of N,N-dimethyl benzene sulfonamide derivatives (truncated models of the inhibitors), calculated using continuum solvation (AMSOL) methods, are found to be in qualitative agreement with the experimental and free energy perturbation results. ...
The solvation free energies of N,N-dimethyl benzene sulfonamide derivatives (truncated models of the inhibitors), calculated using continuum …
Genotoxicity of select herbicides in Rana catesbeiana tadpoles using the alkaline single-cell gel DNA electrophoresis (comet) assay.
Clements C, Ralph S, Petras M. Clements C, et al. Environ Mol Mutagen. 1997;29(3):277-88. doi: 10.1002/(sici)1098-2280(1997)29:3<277::aid-em8>3.0.co;2-9. Environ Mol Mutagen. 1997. PMID: 9142171
The herbicides tested, along with their active ingredients, were AAtrex Nine-O (atrazine), Dual-960E (metalochlor), Roundup (glyphosate), Sencor-500F (metribuzin), and Amsol (2,4-D amine). Tadpoles were exposed in the laboratory for a 24-hr period to several concentrations …
The herbicides tested, along with their active ingredients, were AAtrex Nine-O (atrazine), Dual-960E (metalochlor), Roundup (glyphosate), Se …
A model binding site for testing scoring functions in molecular docking.
Wei BQ, Baase WA, Weaver LH, Matthews BW, Shoichet BK. Wei BQ, et al. J Mol Biol. 2002 Sep 13;322(2):339-55. doi: 10.1016/s0022-2836(02)00777-5. J Mol Biol. 2002. PMID: 12217695
Atomic charges and solvation energies were calculated for 172,118 molecules in the Available Chemicals Directory using a semi-empirical quantum mechanical approach by the program AMSOL. The database was first screened against the apolar cavity site created by the mutation …
Atomic charges and solvation energies were calculated for 172,118 molecules in the Available Chemicals Directory using a semi-empirical quan …
Computation of brain-blood partitioning of organic solutes via free energy calculations.
Lombardo F, Blake JF, Curatolo WJ. Lombardo F, et al. J Med Chem. 1996 Nov 22;39(24):4750-5. doi: 10.1021/jm960163r. J Med Chem. 1996. PMID: 8941388
The ratio of brain-blood partitioning, log(Cbrain/Cblood) (log BB), of a series of compounds that range from simple solutes to histamine H2 antagonists was correlated with computed solvation free energy in water (delta G degree W). The free energies were computed with the AMSO …
The ratio of brain-blood partitioning, log(Cbrain/Cblood) (log BB), of a series of compounds that range from simple solutes to histamine H2 …
Thermochemical analysis of the dissolution process of Griseofulvin.
Knoblauch J, Zimmermann I. Knoblauch J, et al. Eur J Pharm Biopharm. 2007 Nov;67(3):743-51. doi: 10.1016/j.ejpb.2007.04.012. Epub 2007 May 4. Eur J Pharm Biopharm. 2007. PMID: 17540547
The energies determined for the various alternative processes are compared with the dissolution energies as calculated by means of AMSOL. An excellent agreement can be observed....
The energies determined for the various alternative processes are compared with the dissolution energies as calculated by means of AMSOL …
Ab Initio Study of the Regiochemistry of 1,3-Dipolar Cycloadditions. Reactions of Diazomethane and Formonitrile Oxide with Ethene, Propene, Acrylonitrile, and Methyl Vinyl Ether.
Rastelli A, Gandolfi R, Sarzi Amadè M. Rastelli A, et al. J Org Chem. 1998 Oct 16;63(21):7425-7436. doi: 10.1021/jo9812633. J Org Chem. 1998. PMID: 11672394
Solvent effects were introduced both at a semiempirical level (AMSOL) and at an ab initio level using the Pisa model (interlocking spheres) and the IPCM procedure (isodensity surface polarized continuum model). ...
Solvent effects were introduced both at a semiempirical level (AMSOL) and at an ab initio level using the Pisa model (interlocking sp …
Photolytic cleavage of 1-(2-nitrophenyl)ethyl ethers involves two parallel pathways and product release is rate-limited by decomposition of a common hemiacetal intermediate.
Corrie JE, Barth A, Munasinghe VR, Trentham DR, Hutter MC. Corrie JE, et al. J Am Chem Soc. 2003 Jul 16;125(28):8546-54. doi: 10.1021/ja034354c. J Am Chem Soc. 2003. PMID: 12848562
These competing reactions are interpreted with the aid of semiempirical PM3 calculations of reaction barriers. Furthermore, AMSOL calculations indicate that the pK(a) of the nitronic acid isomer formed by photolysis is likely to determine partition into the alternate paths …
These competing reactions are interpreted with the aid of semiempirical PM3 calculations of reaction barriers. Furthermore, AMSOL cal …
Aqueous solvation of polyalanine α-helices with specific water molecules and with the CPCM and SM5.2 aqueous continuum models using density functional theory.
Marianski M, Dannenberg JJ. Marianski M, et al. J Phys Chem B. 2012 Feb 2;116(4):1437-45. doi: 10.1021/jp209177u. Epub 2012 Jan 23. J Phys Chem B. 2012. PMID: 22201227 Free PMC article.
The study includes the effects of discrete water molecules and the CPCM and AMSOL SM5.2 solvent continuum model both separately and in combination. ...
The study includes the effects of discrete water molecules and the CPCM and AMSOL SM5.2 solvent continuum model both separately and i …
The styrylpyridine dye for the silane sol-gel transition studies by time-dependent fluorescence.
Jóźwik D, Miller E, Wandelt B, Wysocki S. Jóźwik D, et al. Spectrochim Acta A Mol Biomol Spectrosc. 2006 Aug;64(5):1125-32. doi: 10.1016/j.saa.2005.11.034. Spectrochim Acta A Mol Biomol Spectrosc. 2006. PMID: 16890127
A trans-4-(p-N,N-dimethylaminostyryl)-N-vinylbenzylpyridinium chloride (vbDMASP) fluorescence probe was optimized in ground and excited state as a function of change in the microenvironment polarity, using the Amsol HyperChem program package. In the calculations, protic an …
A trans-4-(p-N,N-dimethylaminostyryl)-N-vinylbenzylpyridinium chloride (vbDMASP) fluorescence probe was optimized in ground and excited stat …
Applicability of the free energies of solvation for the prediction of ecotoxicity: study of chlorophenols.
Bureau R, Faucon JC, Faisant J, Briens F, Rault S. Bureau R, et al. SAR QSAR Environ Res. 1997;6(3-4):163-81. doi: 10.1080/10629369708033250. SAR QSAR Environ Res. 1997. PMID: 9487698
Free energies of solvation of chlorophenols were calculated in two solvents: water and n-hexadecane from the AMSOL program. These free energies of solvation are the sum of two terms: polarization free energies (delta GENP) and cavity, dispersion, solvent structure free ene …
Free energies of solvation of chlorophenols were calculated in two solvents: water and n-hexadecane from the AMSOL program. These fre …
13 results