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21

Journal Article

Multiscale simulations on human Frizzled and Taste2 GPCRs

Alfonso-Prieto, Mercedes
2019

Current opinion in structural biology, 55 (2019) S. 8-16

“...Theory, modelling and simulation...”
OpenAccess

22

Journal Article

Dual binding mode of “bitter sugars” to their human bitter taste receptor target

Fierro, Fabrizio
2019

Scientific reports, 9 (2019) 1, S. 8437

“...Theory, modelling and simulation...”
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23

Journal Article

A photoswitchable GABA receptor channel blocker

Maleeva, Galyna
2019

British journal of pharmacology, 176 (2019) 15, S. 2661-2677

“...Theory, modelling and simulation...”
OpenAccess OpenAccess

24

Journal Article

Understanding Ligand Binding to G-Protein Coupled Receptors Using Multiscale Simulations

Alfonso-Prieto, Mercedes
2019

Frontiers in molecular biosciences, 6 (2019) S. 29

“...Theory, modelling and simulation...”
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25

Journal Article

Orthosteric and benzodiazepine cavities of the α 1 β 2 γ 2 GABA A receptor: insights from experimentally validated in silico methods

Amundarain, María Julia
2019

Journal of biomolecular structure & dynamics, 37 (2019) 6, S. 1597 - 1615

“...Theory, modelling and simulation...”

26

Journal Article

GABA A receptor family: overview on structural characterization

Amundarain, María Julia
2019

Future medicinal chemistry, 11 (2019) 3, S. 229 - 245

“...Theory, modelling and simulation...”

27

Journal Article

Structural Determinants of the Prion Protein N-Terminus and Its Adducts with Copper Ions

Sánchez-López, Carolina
2019

International journal of molecular sciences, 20 (2019) 1, S. 18

“...Theory, modelling and simulation...”
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28

Journal Article

Post-Translational Regulation of CYP450s Metabolism As Revealed by All-Atoms Simulations of the Aromatase Enzyme

Ritacco, Ida
2019

Journal of chemical information and modeling, 59 (2019) 6, S. 2930 - 2940

“...Theory, modelling and simulation...”

29

Journal Article

Extreme Scalability of DFT-Based QM/MM MD Simulations Using MiMiC

Bolnykh, Viacheslav
2019

Journal of chemical theory and computation, 15 (2019) 10, S. 5601 - 5613

“...Theory, modelling and simulation...”

30

Journal Article

Regulation of adenylyl cyclase 5 in striatal neurons confers the ability to detect coincident neuromodulatory signals

Bruce, Neil J.
2019

PLoS Computational Biology, 15 (2019) 10, S. e1007382 -

“...Theory, modelling and simulation...”
OpenAccess OpenAccess

31

Journal Article

Exhaustive Search of Ligand Binding Pathways via Volume-Based Metadynamics

Capelli, Riccardo
2019

The journal of physical chemistry letters, 10 (2019) 12, S. 3495 - 3499

“...Theory, modelling and simulation...”
Published on 2019-06-03. Available in OpenAccess from 2020-06-03. Published on 2019-06-03. Available in OpenAccess from 2020-06-03. Restricted Published on 2019-06-03. Available in OpenAccess from 2020-06-03. Published on 2019-06-03. Available in OpenAccess from 2020-06-03. Restricted

32

Journal Article

Chasing the Full Free Energy Landscape of Neuroreceptor/Ligand Unbinding by Metadynamics Simulations

Capelli, Riccardo
2019

Journal of chemical theory and computation, 15 (2019) 5, S. 3354 - 3361

“...Theory, modelling and simulation...”
Restricted Published on 2019-03-26. Available in OpenAccess from 2020-03-26. Restricted Published on 2019-03-26. Available in OpenAccess from 2020-03-26.

33

Journal Article

Promoting transparency and reproducibility in enhanced molecular simulations

Capelli, Riccardo
2019

Nature methods, 16 (2019) 8, S. 670 - 673

“...Theory, modelling and simulation...”
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34

Journal Article

Binding of Zn(II) to Tropomyosin Receptor Kinase A in Complex with Its Cognate Nerve Growth Factor: Insights from Molecular Simulation and in Vitro Essays

Pietropaolo, Adriana
2018

ACS chemical neuroscience, 9 (2018) 5, S. 1095 - 1103

“...Theory, modelling and simulation...”

35

Journal Article

Second-Shell Basic Residues Expand the Two-Metal-Ion Architecture of DNA and RNA Processing Enzymes

Genna, Vito
2018

Structure, 26 (2018) S. 40-50

“...Theory, modelling and simulation...”
OpenAccess OpenAccess

36

Journal Article

Pharmacophore Hybridization To Discover Novel Topoisomerase II Poisons with Promising Antiproliferative Activity

Ortega, Jose Antonio
2018

Journal of medicinal chemistry, 61 (2018) 3, S. 1375-1379

“...Theory, modelling and simulation...”
OpenAccess OpenAccess

37

Journal Article

Allosteric sodium binding cavity in GPR3: a novel player in modulation of Aβ production

Capaldi, Stefano
2018

Scientific reports, 8 (2018) 1, S. 11102

“...Theory, modelling and simulation...”
OpenAccess OpenAccess

38

Journal Article

A Strategically Located Arg/Lys Residue Promotes Correct Base Paring During Nucleic Acid Biosynthesis in Polymerases

Genna, Vito
2018

Journal of the American Chemical Society, 140 (2018) 9, S. 3312 - 3321

“...Theory, modelling and simulation...”

39

Journal Article

The Conorfamide RPRFa Stabilizes the Open Conformation of Acid-Sensing Ion Channel 3 via the Nonproton Ligand–Sensing Domain

Reiners, Melissa
2018

Molecular pharmacology, 94 (2018) 4, S. 1114 - 1124

“...Theory, modelling and simulation...”

40

Journal Article

Molecular basis for the increased affinity of an RNA recognition motif with re-engineered specificity: A molecular dynamics and enhanced sampling simulations study

Bochicchio, Anna
2018

PLoS Computational Biology, 14 (2018) 12, S. e1006642 -

“...Theory, modelling and simulation...”
OpenAccess OpenAccess

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