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2015
Mark Assessment of uncertainty in chemical models by Bayesian probabilities: Why, when, how?
Sahlin, Ullrika ^LU (2015) In Journal of Computer-Aided Molecular Design 29(7). p.583-594
- Contribution to journal › Article
2014
Mark Prediction of SAMPL4 host-guest binding affinities using funnel metadynamics
Hsiao, Ya-Wen and Söderhjelm, Pär ^LU (2014) In Journal of Computer-Aided Molecular Design 28(4). p.443-454
- Contribution to journal › Article
Mark Free-energy perturbation and quantum mechanical study of SAMPL4 octa-acid host-guest binding energies.
Mikulskis, Paulius ^LU ; Cioloboc, Daniela ; Andrejić, Milica ; Khare, Sakshi ; Brorsson, Joakim ^LU ; Genheden, Samuel ^LU ; Mata, Ricardo A ; Söderhjelm, Pär ^LU and Ryde, Ulf ^LU (2014) In Journal of Computer-Aided Molecular Design 28(4). p.375-400
- Contribution to journal › Article
Mark Prediction of hydration free energies for the SAMPL4 data set with the AMOEBA polarizable force field.
Manzoni, Francesco ^LU and Söderhjelm, Pär ^LU (2014) In Journal of Computer-Aided Molecular Design 28(3). p.235-244
- Contribution to journal › Article
2012
Mark Binding affinities in the SAMPL3 trypsin and host-guest blind tests estimated with the MM/PBSA and LIE methods.
Mikulskis, Paulius ^LU ; Genheden, Samuel ^LU ; Rydberg, Patrik ^LU ; Sandberg, Lars ; Olsen, Lars and Ryde, Ulf ^LU (2012) In Journal of Computer-Aided Molecular Design 26(5). p.527-541
- Contribution to journal › Article
2011
Mark A QM/MM study of the binding of RAPTA ligands to cathepsin B
Ciancetta, Antonella ; Genheden, Samuel ^LU and Ryde, Ulf ^LU (2011) In Journal of Computer-Aided Molecular Design 25(8). p.729-742
- Contribution to journal › Article
Mark MM/GBSA and LIE estimates of host-guest affinities: dependence on charges and solvation model.
Genheden, Samuel ^LU (2011) In Journal of Computer-Aided Molecular Design 25(11). p.1085-1093
- Contribution to journal › Article
2009
Mark How accurate are continuum solvation models for drug-like molecules?
Kongsted, Jacob ; Söderhjelm, Pär ^LU and Ryde, Ulf ^LU (2009) In Journal of Computer-Aided Molecular Design 23(7). p.395-409
- Contribution to journal › Article
Mark An improved method to predict the entropy term with the MM/PBSA approach.
Kongsted, Jacob ^LU and Ryde, Ulf ^LU (2009) In Journal of Computer-Aided Molecular Design 23. p.63-71
- Contribution to journal › Article
2001
Mark Screening the molecular surface of human anticoagulant protein C: a search for interaction sites
Villoutreix, Bruno O. ; Covell, David G. ; Blom, Anna ^LU ; Wallqvist, Anders ; Friedrich, Ute and Dahlbäck, Björn ^LU (2001) In Journal of Computer-Aided Molecular Design 15(1). p.13-27
- Contribution to journal › Article

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