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81

A Mechanistic Model of NMDA and AMPA Receptor-Mediated Synaptic Transmission in Individual Hippocampal CA3-CA1 Synapses: A Computational Multiscale Approach

Micheli, Pietro
2021

International journal of molecular sciences, 22 (2021) 4, S. 1536 -

OpenAccess

82

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.

83

Journal Article

Identification of Inhibitors of SARS-CoV-2 3CL-Pro Enzymatic Activity Using a Small Molecule in Vitro Repurposing Screen

Kuzikov, Maria
2021

ACS pharmacology & translational science, 4 (2021) 3, S. 1096 - 1110

OpenAccess

84

Journal Article

Evaluation of 3‐ and 4‐Phenoxybenzamides as Selective Inhibitors of the Mono‐ADP‐Ribosyltransferase PARP10

Korn, Patricia
2021

ChemistryOpen, 10 (2021) 10, S. 939 - 948

OpenAccess

85

Journal Article

CHARMM Force-Field Parameters for Morphine, Heroin, and Oliceridine, and Conformational Dynamics of Opioid Drugs

Giannos, Thomas
2021

Journal of chemical information and modeling, 61 (2021) 8, S. 3964 - 3977

Published on 2021-08-05. Available in OpenAccess from 2022-08-05. Get full text

86

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

87

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

88

Journal Article

Hamiltonian chaos and differential geometry of configuration space–time

Di Cairano, Loris
2021

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

OpenAccess OpenAccess

89

Journal Article

Role and Perspective of Molecular Simulation-Based Investigation of RNA–Ligand Interaction: From Small Molecules and Peptides to Photoswitchable RNA Binding

Berdnikova, Daria V.
2021

Molecules, 26 (2021) 11, S. 3384 -

OpenAccess

90

Journal Article

Water-Triggered, Irreversible Conformational Change of SARS-CoV-2 Main Protease on Passing from the Solid State to Aqueous Solution

Ansari, Narjes
2021

Journal of the American Chemical Society, 143 (2021) 33, S. 12930 - 12934

91

Journal Article

Binding of Androgen- and Estrogen-Like Flavonoids to Their Cognate (Non)Nuclear Receptors: A Comparison by Computational Prediction

D'Arrigo, Giulia
2021

Molecules, 26 (2021) 6, S. 1613 -

OpenAccess

92

Journal Article

A Blueprint for High Affinity SARS-CoV-2 Mpro Inhibitors from Activity-Based Compound Library Screening Guided by Analysis of Protein Dynamics

Gossen, Jonas
2021

ACS pharmacology & translational science, 4 (2021) 3, S. 1079–1095

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93

Journal Article

C-Graphs Tool with Graphical User Interface to Dissect Conserved Hydrogen-Bond Networks: Applications to Visual Rhodopsins

Bertalan, Éva
2021

Journal of chemical information and modeling, 61 (2021) 11, S. 5692 - 5707

94

Journal Article

The two redox states of the human NEET proteins’ [2Fe–2S] clusters

Zuo, Ke
2021

Journal of biological inorganic chemistry, 26 (2021) S. 763–774

OpenAccess

95

Journal Article

Bitter Taste and Olfactory Receptors: Beyond Chemical Sensing in the Tongue and the Nose

Alfonso-Prieto, Mercedes
2021

The journal of membrane biology, 254 (2021) 4, S. 343-352

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96

Journal Article

Subunit-specific photocontrol of glycine receptors by azobenzene-nitrazepam photoswitcher

Maleeva, Galyna
2021

eNeuro, 8 (2021) 1, S. ENEURO.0294-20.2020

OpenAccess

97

Journal Article

Robust Principal Component Analysis‐based Prediction of Protein‐Protein Interaction Hot spots ( RBHS )

Sitani, Divya
2021

Proteins, 89 (2021) 6, S. 639-647

OpenAccess

98

Journal Article

An Enhanced Sampling Approach to the Induced Fit Docking Problem in Protein-Ligand Binding: the case of mono-ADPribosylationhydrolases inhibitors

Rossetti, Giulia
2021

Journal of chemical theory and computation, 17 (2021) 12, S. 7899–7911

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99

Journal Article

Hydrodynamics of immiscible binary fluids with viscosity contrast: a multiparticle collision dynamics approach

Tan, Zihan
2021

Soft matter, 17 (2021) 34, S. 7978 - 7990

OpenAccess

100

Journal Article

Targeted Free Energy Perturbation Revisited: Accurate Free Energies from Mapped Reference Potentials

Parrinello, Michele
2021

The journal of physical chemistry letters, 12 (2021) 39, S. 9449–9454

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