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41

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

42

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

43

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

44

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

45

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 -

46

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 -

47

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

48

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

49

Journal Article

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

Losasso, Valeria
2011

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

50

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

51

Journal Article

Hybrid Lipoic Acid Derivatives to Attack Prion Disease on Multiple Fronts

Bongarzone, Salvatore
2011

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

52

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

53

Journal Article

Targeting biomolecular flexibility with metadynamics

Leone, Vanessa
2010

Current opinion in structural biology, 20 (2010) 2, S. 148 - 154

54

Journal Article

Coordination Numbers of K+ and Na+ Ions Inside the Selectivity Filter of the KcsA Potassium Channel: Insights from First Principles Molecular Dynamics

Bucher, Denis
2010

Biophysical journal, 98 (2010) 10, S. L47 - L49

55

Journal Article

Hydrogen Bonding Cooperativity in polyQ β-Sheets from First Principle Calculations

Rossetti, Giulia
2010

Journal of chemical theory and computation, 6 (2010) 6, S. 1777 - 1782

56

Journal Article

Molecular Dynamics in Physiological Solutions: Force Fields, Alkali Metal Ions, and Ionic Strength

Zhang, Chao
2010

Journal of chemical theory and computation, 6 (2010) 7, S. 2167 - 2175

57

Journal Article

Discovery of a Class of Diketopiperazines as Antiprion Compounds

Bolognesi, Maria Laura
2010

ChemMedChem, 5 (2010) 8, S. 1324 - 1334

58

Journal Article

Computational Study of the DNA-Binding Protein Helicobacter pylori NikR: The Role of Ni $^{2+}$

Musiani, Francesco
2010

Journal of chemical theory and computation, 6 (2010) 11, S. 3503 - 3515

59

Journal Article

Spectroscopic Properties of Formaldehyde in Aqueous Solution: Insights from Car−Parrinello and TDDFT/CASPT2 Calculations

Lupieri, Paola
2010

Journal of chemical theory and computation, 6 (2010) 11, S. 3403 - 3409

60

Journal Article

Parallel Synthesis, Evaluation, and Preliminary Structure−Activity Relationship of 2,5-Diamino-1,4-benzoquinones as a Novel Class of Bivalent Anti-Prion Compound

Bongarzone, Salvatore
2010

Journal of medicinal chemistry, 53 (2010) 22, S. 8197 - 8201

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