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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

The geometric theory of phase transitions

Di Cairano, Loris
2022

Journal of physics / A, 55 (2022) 27, S. 27LT01 -

OpenAccess OpenAccess

3

Journal Article

Topological origin of the protein folding transition

Di Cairano, Loris
2022

Physical review / E, 106 (2022) 5, S. 054134

OpenAccess OpenAccess

4

Journal Article

How super-localization affects vibrational energy exchange process in proteins

Maggi, Luca
2021

Physica / A, 562 (2021) S. 125325 -

Published on 2020-10-01. Available in OpenAccess from 2022-10-01.

5

Journal Article

Design, Synthesis, and In Silico Multitarget Pharmacological Simulations of Acid Bioisosteres with a Validated In Vivo Antihyperglycemic Effect

Domínguez-Mendoza, Elix Alberto
2021

Molecules, 26 (2021) 4, S. 799 -

OpenAccess

6

Journal Article

Topology and Phase Transitions: A First Analytical Step towards the Definition of Sufficient Conditions

Di Cairano, Loris
2021

Entropy, 23 (2021) 11, S. 1414 -

OpenAccess

7

Journal Article

Hamiltonian chaos and differential geometry of configuration space–time

Di Cairano, Loris
2021

Physica / D, 422 (2021) S. 132909 -

OpenAccess OpenAccess

8

Journal Article

All-Atom Simulations Disclose How Cytochrome Reductase Reshapes the Substrate Access/Egress Routes of Its Partner CYP450s

Ritacco, Ida
2020

The journal of physical chemistry letters, 11 (2020) 4, S. 1189 - 1193

Published on 2020-01-27. Available in OpenAccess from 2021-01-27. Restricted

9

Journal Article

Understanding and Controlling Food Protein Structure and Function in Foods: Perspectives from Experiments and Computer Simulations

Barroso da Silva, Fernando Luís
2020

Annual Review of Food Science and Technology Annual review of food science and technology, 11 11 (2020 2020) 1 1, S. 365-387 365-387

10

Journal Article

Characterization of cancer-associated IDH2 mutations that differ in tumorigenicity, chemosensitivity and 2-hydroxyglutarate production

Kotredes, Kevin P.
2019

OncoTarget, 10 (2019) 28, S. 2675-2692

OpenAccess OpenAccess

11

Journal Article

Novel Bacterial Topoisomerase Inhibitors Exploit Asp83 and the Intrinsic Flexibility of the DNA Gyrase Binding Site

Franco-Ulloa, Sebastian
2018

International journal of molecular sciences, 19 (2018) 2, S. 453 -

OpenAccess OpenAccess

12

Journal Article

DNA like-charge attraction and overcharging by divalent counterions in the presence of divalent co-ions

Nguyen, Viet Duc
2017

Journal of biological physics, 13 (2017) 2, S. 185-195

13

Journal Article

Designing the Sniper: Improving Targeted Human Cytolytic Fusion Proteins for Anti-Cancer Therapy via Molecular Simulation

Bochicchio, Anna
2017

Biomedicines, 5 (2017) 1, S. 9

OpenAccess OpenAccess

14

Journal Article

Pharmacophore Identification and Scaffold Exploration to Discover Novel, Potent, and Chemically Stable Inhibitors of Acid Ceramidase in Melanoma Cells

Ortega, Jose Antonio
2017

Journal of medicinal chemistry, 60 (2017) 13, S. 5800 - 5815

OpenAccess OpenAccess

15

Journal Article

Lid domain plasticity and lipid flexibility modulate enzyme specificity in human monoacylglycerol lipase

Riccardi, Laura
2017

Biochimica et biophysica acta / Molecular and cell biology of lipids, 1862 (2017) 5, S. 441 - 451

16

Journal Article

Origin of proton affinity to membrane/water interfaces

Weichselbaum, Ewald
2017

Scientific reports, 7 (2017) 1, S. 4553

OpenAccess OpenAccess

17

Journal Article

The Molecular Basis for Dual Fatty Acid Amide Hydrolase (FAAH)/Cyclooxygenase (COX) Inhibition

Palermo, Giulia
2016

ChemMedChem, 11 (2016) 12, S. 1252 - 1258

OpenAccess OpenAccess

18

Journal Article

HRD Motif as the Central Hub of the Signaling Network for Activation Loop Autophosphorylation in Abl Kinase

La Sala, Giuseppina
2016

Journal of chemical theory and computation, 12 (2016) 11, S. 5563 - 5574

19

Journal Article

A Self-Activated Mechanism for Nucleic Acid Polymerization Catalyzed by DNA/RNA Polymerases

Genna, Vito
2016

Journal of the American Chemical Society, 138 (2016) 44, S. 14592 - 14598

OpenAccess OpenAccess

20

Journal Article

Computer Modeling of Halogen Bonds and Other σ-Hole Interactions

Kolář, Michal H.
2016

Chemical reviews, 116 (2016) 9, S. 5155 - 5187

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