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41

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

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

Voltage sensing in ion channels: Mesoscale simulations of biological devices

Peyser, Alexander
2012

Physical Review E Physical review / E, 86 86 (2012 2012) 1 1, S. 011910 011910

OpenAccess OpenAccess

44

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

45

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

46

Journal Article

The sliding-helix voltage sensor: mesoscale views of a robust structure–function relationship

Peyser, Alexander
2012

European biophysics journal, 41 (2012) 9, S. 705 - 721

47

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

48

Journal Article

Design of human granzyme B variants resistant to serpin B9

Losasso, Valeria
2012

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

49

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

50

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

51

Journal Article

Parallel sensitivity analysis for efficient large-scale dynamic optimization

Hartwich, Arndt
2011

Optimization and engineering, 12 (2011) 4, S. 489 - 508

52

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

53

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

54

Journal Article

Conformations of the Huntingtin N-term in aqueous solution from atomistic simulations

Rossetti, Giulia
2011

FEBS letters, 585 (2011) 19, S. 3086 - 3089

55

Journal Article

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

Losasso, Valeria
2011

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

56

Journal Article

OlfactionDB: A Database of Olfactory Receptors and Their Ligands

Modena, D.
2011

Advances in Life Sciences, 1 (2011) 1, S. 1 - 5

57

Contribution to a book

Knowledge Based Membrane Protein Structure Prediction: From X-Ray Crystallography to Bioinformatics and Back to Molecular Biology

Chandrasekaran, Annamalai
2011

2011

58

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

59

Journal Article

Hybrid Lipoic Acid Derivatives to Attack Prion Disease on Multiple Fronts

Bongarzone, Salvatore
2011

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

60

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

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