JuLib | Articles & more

21

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

22

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

23

Journal Article

Insights on the acetylated NF-κB transcription factor complex with DNA from molecular dynamics simulations

Fenollar-Ferrer, Cristina
2012

Proteins, 80 (2012) 6, S. 1560 - 1568

24

Journal Article

Water at hydrophobic interfaces delays proton surface-to-bulk transfer and provides a pathway for lateral proton diffusion

Zhang, C.
2012

Proceedings of the National Academy of Sciences of the United States of America, 109 (2012) 25, S. 9744 - 9749

25

Journal Article

A Novel Approach to the Investigation of Passive Molecular Permeation through Lipid Bilayers from Atomistic Simulations

Ghaemi, Zhaleh
2012

The @journal of physical chemistry / B, 116 (2012) 29, S. 8714 - 8721

26

Journal Article

Structural Determinants of Cisplatin and Transplatin Binding to the Met-Rich Motif of Ctr1: A Computational Spectroscopy Approach

Nguyen, Trung Hai
2012

Journal of chemical theory and computation, 8 (2012) 8, S. 2912 - 2920

27

Journal Article

Design of human granzyme B variants resistant to serpin B9

Losasso, Valeria
2012

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

28

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

29

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

30

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

31

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 -

32

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 -

33

Journal Article

Advanced Computational Methods in Molecular Medicine

Giorgetti, Alejandro
2012

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

OpenAccess OpenAccess

34

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

35

Journal Article

Sequential Virtual Screening Approach to the Identification of Small Organic Molecules as Potential BACE-1 Inhibitors

Chiriano, Gianpaolo
2011

Chemical biology and drug design, 77 (2011) 4, S. 268 - 271

36

Journal Article

Hybrid Lipoic Acid Derivatives to Attack Prion Disease on Multiple Fronts

Bongarzone, Salvatore
2011

ChemMedChem, 6 (2011) 4, S. 601 - 605

37

Journal Article

Molecular motions in drug design: the coming age of the metadynamics method

Biarnés, Xevi
2011

Journal of computer aided molecular design, 25 (2011) 5, S. 395 - 402

38

Journal Article

Structural Role of Compensatory Amino Acid Replacements in the α-Synuclein Protein

Losasso, Valeria
2011

Biochemistry, 50 (2011) 32, S. 6994 - 7001

39

Journal Article

Common Structural Traits across Pathogenic Mutants of the Human Prion Protein and Their Implications for Familial Prion Diseases

Rossetti, Giulia
2011

Journal of molecular biology, 411 (2011) 3, S. 700 - 712

40

Journal Article

Permeation through the Cell Membrane of a Boron-Based β-Lactamase Inhibitor

Minozzi, Manuela
2011

PLoS one, 6 (2011) 8, S. e23187 -

OpenAccess OpenAccess

Narrow Search Results