Journal of Computer-Aided Molecular Design,volume 24,issue 4  (04-2014)

Period of time： 2014年4期

Publisher： Springer Publishing Company

Founded in： 1987

Total resources： 57

ISSN： 0920-654X

Subject： TP Automation Technology , Computer Technology

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Journal of Computer-Aided Molecular Design,volume 24,issue 4

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SAMPL2 challenge: prediction of solvation energies and tautomer ratios

By Skillman A.,Geballe Matthew,Nicholls Anthony in (2010)

Journal of Computer-Aided Molecular Design,volume 24,issue 4 , Vol. 24, Iss. 4, 2010-04 , pp. 257-258

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The SAMPL2 blind prediction challenge: introduction and overview

By Geballe Matthew,Skillman A.,Nicholls Anthony,Guthrie J.,Taylor Peter in (2010)

Journal of Computer-Aided Molecular Design,volume 24,issue 4 , Vol. 24, Iss. 4, 2010-04 , pp. 259-279

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Performance of the IEF-MST solvation continuum model in the SAMPL2 blind test prediction of hydration and tautomerization free energies

By Soteras Ignacio,Orozco Modesto,Luque F. in (2010)

Journal of Computer-Aided Molecular Design,volume 24,issue 4 , Vol. 24, Iss. 4, 2010-04 , pp. 281-291

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SAMPL2 and continuum modeling

By Nicholls Anthony,Wlodek Stanislaw,Grant J. in (2010)

Journal of Computer-Aided Molecular Design,volume 24,issue 4 , Vol. 24, Iss. 4, 2010-04 , pp. 293-306

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Predicting hydration free energies using all-atom molecular dynamics simulations and multiple starting conformations

By Klimovich Pavel,Mobley David in (2010)

Journal of Computer-Aided Molecular Design,volume 24,issue 4 , Vol. 24, Iss. 4, 2010-04 , pp. 307-316

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

By Ribeiro Raphael,Marenich Aleksandr,Cramer Christopher,Truhlar Donald in (2010)

Journal of Computer-Aided Molecular Design,volume 24,issue 4 , Vol. 24, Iss. 4, 2010-04 , pp. 317-333

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Analysis of SM8 and Zap TK calculations and their geometric sensitivity

By Ellingson Benjamin,Skillman A.,Nicholls Anthony in (2010)

Journal of Computer-Aided Molecular Design,volume 24,issue 4 , Vol. 24, Iss. 4, 2010-04 , pp. 335-342

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Prediction of tautomer ratios by embedded-cluster integral equation theory

By Kast Stefan,Heil Jochen,Güssregen Stefan,Schmidt K. in (2010)

Journal of Computer-Aided Molecular Design,volume 24,issue 4 , Vol. 24, Iss. 4, 2010-04 , pp. 343-353

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Erratum to: Prediction of tautomer ratios by embedded-cluster integral equation theory

By Kast Stefan,Heil Jochen,Güssregen Stefan,Schmidt K. in (2010)

Journal of Computer-Aided Molecular Design,volume 24,issue 4 , Vol. 24, Iss. 4, 2010-04 , pp. 355-355

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Blind prediction test of free energies of hydration with COSMO-RS

By Klamt Andreas,Diedenhofen Michael in (2010)

Journal of Computer-Aided Molecular Design,volume 24,issue 4 , Vol. 24, Iss. 4, 2010-04 , pp. 357-360

Springer Publishing Company

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