JuLib | Articles & more

1

Journal Article

Unexpected Single-Ligand Occupancy and Negative Cooperativity in the SARS-CoV-2 Main Protease

Albani, Simone
2024

Journal of chemical information and modeling, 64 (2024) 3, S. 892–904

OpenAccess

2

Journal Article

Structural Biology of Cisplatin Complexes with Cellular Targets: The Adduct with Human Copper Chaperone Atox1 in Aqueous Solution

Calandrini, Vania
2014

Chemistry - a European journal, 20 (2014) 37, S. 11719 - 11725

3

Journal Article

Mesencephalic dopaminergic neurons express a repertoire of olfactory receptors and respond to odorant-like molecules

Grison, Alice
2014

BMC genomics, 15 (2014) 1, S. 729 -

OpenAccess OpenAccess

4

Journal Article

Hydration of chloride anions in the NanC Porin from Escherichia coli: A comparative study by QM/MM and MD simulations

Calandrini, V.
2014

The @journal of chemical physics, 141 (2014) 22, S. 22D521 -

OpenAccess OpenAccess

5

Journal Article

Statistical analysis of σ-holes: a novel complementary view on halogen bonding

Kolář, Michal H.
2014

Physical chemistry, chemical physics, 16 (2014) 36, S. 19111 -

6

Journal Article

Trapping acrylamide by a Michael addition: A computational study of the reaction between acrylamide and niacin

Papamokos, George
2014

International journal of quantum chemistry, 114 (2014) 9, S. 553 - 559

7

Journal Article

Platination of the copper transporter ATP7A involved in anticancer drug resistance

Calandrini, Vania
2014

Dalton transactions, 43 (2014) 31, S. 12085 -

8

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

9

Journal Article

GOMoDo: A GPCRs Online Modeling and Docking Webserver

Sandal, Massimo
2013

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

OpenAccess OpenAccess

10

Contribution to a book

Molecular Simulations of NGF Protein

Roberts, Gordon C. K.
2013

2013

11

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

12

Review
Journal Article

Structure/Function Relationships of Phospholipases C Beta

Sandal, Massimo
2013

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

13

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

14

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

15

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

16

Journal Article

Conformational Fluctuations of UreG, an Intrinsically Disordered Enzyme

Musiani, Francesco
2013

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

17

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

18

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

19

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

20

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

Narrow Search Results