JuLib | Articles & more

21

Conference Presentation

Ion Selectivity in Voltage-gated Biological Ion Channels

Finnerty, J. J.
2014

OpenAccess

22

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

23

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

24

Contribution to a book

Molecular Simulations of NGF Protein

Roberts, Gordon C. K.
2013

2013

25

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

26

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

27

Journal Article

GOMoDo: A GPCRs Online Modeling and Docking Webserver

Sandal, Massimo
2013

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

OpenAccess OpenAccess

28

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

29

Review
Journal Article

Structure/Function Relationships of Phospholipases C Beta

Sandal, Massimo
2013

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

30

Journal Article

Conformational Fluctuations of UreG, an Intrinsically Disordered Enzyme

Musiani, Francesco
2013

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

31

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

32

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

33

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

34

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

35

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

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

Advanced Computational Methods in Molecular Medicine

Giorgetti, Alejandro
2012

Journal of biomedicine and biotechnology, 2012 (2012) S. 1 - 2

OpenAccess OpenAccess

38

Journal Article

Counterion Redistribution upon Binding of a Tat-Protein Mimic to HIV-1 TAR RNA

Do, Trang N.
2012

Journal of chemical theory and computation, 8 (2012) 2, S. 688 - 694

39

Journal Article

A small chemical library of 2-aminoimidazole derivatives as BACE-1 inhibitors: Structure-based design, synthesis, and biological evaluation

Chiriano, Gianpaolo
2012

European journal of medicinal chemistry, 48 (2012) S. 206 - 213

40

Journal Article

On the active site of mononuclear B1 metallo β-lactamases: a computational study

Sgrignani, Jacopo
2012

Journal of computer aided molecular design, 26 (2012) 4, S. 425 - 435

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