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21

Journal Article

Hydration of chloride anions in the NanC Porin from Escherichia coli: A comparative study by QM/MM and MD simulations

Calandrini, V.
2014

The @journal of chemical physics, 141 (2014) 22, S. 22D521 -

OpenAccess OpenAccess

22

Journal Article

GOMoDo: A GPCRs Online Modeling and Docking Webserver

Sandal, Massimo
2013

PLoS one, 8 (2013) 9, S. e74092 -

OpenAccess OpenAccess

23

Journal Article

Ion Permeation in the NanC Porin from Escherichia coli: Free Energy Calculations along Pathways Identified by Coarse-Grain Simulations

Dreyer, Jens
2013

The @journal of physical chemistry / B, 117 (2013) 43, S. 13534 - 13542

24

Contribution to a book

Molecular Simulations of NGF Protein

Roberts, Gordon C. K.
2013

2013

25

Review
Journal Article

Theoretical optical spectroscopy of complex systems

Conte, A. Mosca
2013

Journal of electron spectroscopy and related phenomena, 189 S (2013) S. 46 - 55

26

Journal Article

Coarse-Grained/Molecular Mechanics of the TAS2R38 Bitter Taste Receptor: Experimentally-Validated Detailed Structural Prediction of Agonist Binding

Marchiori, Alessandro
2013

PLoS one, 8 (2013) 5, S. e64675 -

OpenAccess OpenAccess

27

Journal Article

Publisher's Note: “Molecular recognition of DNA by ligands: Roughness and complexity of the free energy profile” [J. Chem. Phys. 139, 145102 (2013)]

Zheng, Wenwei
2013

The @journal of chemical physics, 139 (2013) 22, S. 229901 -

OpenAccess OpenAccess

28

Journal Article

Molecular recognition of DNA by ligands: Roughness and complexity of the free energy profile

Zheng, Wenwei
2013

The @journal of chemical physics, 139 (2013) 14, S. 145102 -

OpenAccess OpenAccess

29

Journal Article

Role of the Membrane Dipole Potential for Proton Transport in Gramicidin A Embedded in a DMPC Bilayer

Dreyer, Jens
2013

Journal of chemical theory and computation, 9 (2013) 8, S. 3826 - 3831

30

Journal Article

Structural prediction of a rhodamine-based biosensor and comparison with biophysical data

Gonçalves, Marcos Brown
2013

Physical chemistry, chemical physics, 15 (2013) 6, S. 2177 - 2183

31

Journal Article

Localizing the Charged Side Chains of Ion Channels within the Crowded Charge Models

Finnerty, Justin J.
2013

Journal of chemical theory and computation, 9 (2013) 1, S. 766 - 773

32

Journal Article

RNA/Peptide Binding Driven by Electrostatics—Insight from Bidirectional Pulling Simulations

Do, Trang N.
2013

Journal of chemical theory and computation, 9 (2013) 3, S. 1720 - 1730

33

Journal Article

Conformational Fluctuations of UreG, an Intrinsically Disordered Enzyme

Musiani, Francesco
2013

Biochemistry, 52 (2013) 17, S. 2949 - 2954

34

Review
Journal Article

Structure/Function Relationships of Phospholipases C Beta

Sandal, Massimo
2013

Current protein & peptide science, 14 (2013) 8, S. 650 - 657

35

Journal Article

Design of human granzyme B variants resistant to serpin B9

Losasso, Valeria
2012

Proteins, 80 (2012) 11, S. 2514 - 2522

36

Contribution to a conference proceedings

Hybrid Car-Parrinello Molecular Dynamics / Molecular Mechanics Simulations: A Powerful Tool for the Investigation of Biological Systems

Ippoliti, Emiliano
2012

37

Journal Article

Hybrid Molecular Mechanics/Coarse-Grained Simulations for Structural Prediction of G-Protein Coupled Receptor/Ligand Complexes

Leguèbe, Michael
2012

PLoS one, 7 (2012) 10, S. e47332

OpenAccess OpenAccess

38

Journal Article

Salt effects on water/hydrophobic liquid interfaces: a molecular dynamics study

Zhang, Chao
2012

Journal of physics / Condensed matter, 24 (2012) 12, S. 124109 -

39

Journal Article

Corrigendum to “Common Structural Traits across Pathogenic Mutants of the Human Prion Protein and Their Implications for Familial Prion Diseases” [J. Mol. Biol. 411 (2011) 700–712]...

Rossetti, Giulia
2012

Journal of molecular biology, 422 (2012) 1, S. 157 -

40

Journal Article

A Computational Model for Protein Ionization by Electrospray Based on Gas-Phase Basicity

Marchese, Roberto
2012

Journal of the American Society for Mass Spectrometry, 23 (2012) 11, S. 1903 - 1910

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