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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

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

3

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

4

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

5

Journal Article

Origin of proton affinity to membrane/water interfaces

Weichselbaum, Ewald
2017

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

OpenAccess OpenAccess

6

Journal Article

Permeability Coefficients of Lipophilic Compounds Estimated by Computer Simulations

Ghaemi, Zhaleh
2016

Journal of chemical theory and computation, 12 (2016) 8, S. 4093 - 4099

7

Journal Article

Engineered human angiogenin mutations in the placental ribonuclease inhibitor complex for anticancer therapy: Insights from enhanced sampling simulations

Cong, Xiaojing
2016

Protein science, 25 (2016) 8, S. 1451 - 1460

8

Journal Article

Ligand binding to anti-cancer target CD44 investigated by molecular simulations

Nguyen, Tin Trung
2016

Journal of molecular modeling, 22 (2016) 7, S. 165

9

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

10

Journal Article

Novel angiogenin mutants with increased cytotoxicity enhance the depletion of pro-inflammatory macrophages and leukemia cells ex vivo

Cremer, Christian
2015

Cancer immunology immunotherapy, 64 (2015) 12, S. 1575 - 1586

11

Contribution to a book

Therapeutic Impact of Immune Responses in Cancer

Verma, Rama Shanker
2015

12

Contribution to a book

Engineered Versions of Granzyme B and Angiogenin Overcome Intrinsic Resistance to Apoptosis Mediated by Human Cytolytic Fusion Proteins

Verma, Rama Shanker
2015

13

Journal Article

NMR Studies of Hetero-Association of Caffeine with di-O-Caffeoylquinic Acid Isomers in Aqueous Solution

D’Amelio, Nicola
2015

Food biophysics, 10 (2015) 3, S. 235-243

OpenAccess OpenAccess

14

Journal Article

Structural Determinants for the Binding of Morphinan Agonists to the μ-Opioid Receptor

Cong, Xiaojing
2015

PLoS one, 10 (2015) 8, S. e0135998 -

OpenAccess OpenAccess

15

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

16

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

17

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

18

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 -

19

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

20

Journal Article

Platination of the copper transporter ATP7A involved in anticancer drug resistance

Calandrini, Vania
2014

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

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