JuLib | Articles & more

61

Conference Presentation

Density functional theory study of anderson metal-insulator transitions incrystalline phase-change materials

Zhang, W.
2012

62

Poster

KKRnano: Precise Density Functional Calculations for Thousands of Atoms

Thiess, Alexander
2012

63

Journal Article

HIV-1 Tat Binding to PCAF Bromodomain: Structural Determinants from Computational Methods

Quy, Vo Cam
2012

Biology, 1 (2012) 2, S. 277 - 296

OpenAccess

64

Journal Article

How to verify optimal controls computed by direct shooting methods? – A tutorial

Hannemann-Tamás, Ralf
2012

Journal of process control, 22 (2012) 2, S. 494 - 507

65

Report

Simulations of strongly correlated materials: Clusters and DMFT using a Lanczos solver

Bugeanu, Mihaela Monica
2012

OpenAccess

66

Journal Article

Advanced Computational Methods in Molecular Medicine

Giorgetti, Alejandro
2012

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

OpenAccess OpenAccess

67

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

68

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

69

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

70

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

71

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

72

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

73

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

74

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

75

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

76

Journal Article

Design of human granzyme B variants resistant to serpin B9

Losasso, Valeria
2012

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

77

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

78

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

79

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

80

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

Narrow Search Results