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AIRO Breast Cancer Group Best Clinical Practice 2022 Update

Tumori, 2022-07, Vol.108 (2_suppl), p.1-144

2022

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Allosteric Control of Naphthalene Diimide Encapsulation and Electron Transfer in Porphyrin Containers: Photophysical Studies and Molecular Dynamics Simulation

Chemistry : a European journal, 2020-12, Vol.26 (72), p.17514-17524

2020

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Alternative Fast and Slow Primary Charge‐Separation Pathways in Photosystem II

Angewandte Chemie, 2023-04, Vol.135 (16), p.n/a

2023

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Applying Computational Spectroscopy Methods to Raman Spectra of Dicationic, Imidazolium-Based, Ionic Liquids

The journal of physical chemistry. B, 2024-10

2024

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Charge-based interactions between peptides observed as the dominant force for association in aqueous solution

Angewandte Chemie (International ed.), 2008-10, Vol.47 (47)

2008

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Charge‐Based Interactions between Peptides Observed as the Dominant Force for Association in Aqueous Solution

Angewandte Chemie, 2008-11, Vol.120 (47), p.9199-9202

2008

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Charge‐Based Interactions between Peptides Observed as the Dominant Force for Association in Aqueous Solution

Angewandte Chemie, 2008-11, Vol.120 (47), p.9199-9202

2008

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A combined experimental and computational approach for the rationalization of the catalytic activity of lipase B from Candida antarctica in water–organic solvent mixtures

Journal of chemical technology and biotechnology (1986), 2023-10, Vol.98 (10), p.2429-2436

2023

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Common Folding Mechanism of a Peptide Revealed by Multiple MD Simulations

Biophysical journal, 2010-01, Vol.98 (3), p.199a-200a

2010

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Dehydration-Driven Solvent Exposure of Hydrophobic Surfaces as a Driving Force in Peptide Folding

Proceedings of the National Academy of Sciences - PNAS, 2007-09, Vol.104 (39)

2007

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Dynamical fingerprints for probing individual relaxation processes in biomolecular dynamics with simulations and kinetic experiments

Proceedings of the National Academy of Sciences - PNAS, 2011-03, Vol.108 (12), p.4822-4827

2011

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Essential dynamics: foundation and applications

Wiley interdisciplinary reviews. Computational molecular science, 2012-09, Vol.2 (5), p.762-770

2012

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Evidence for a high pKa of an aspartic acid residue in the active site of CALB by a fully atomistic multiscale approach

Journal of biomolecular structure & dynamics, 2023-07, Vol.41 (11), p.4949-4956

2023

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Evidence of a Distinctive Enantioselective Binding Mode for the Photoinduced Radical Cyclization of α-Chloroamides in Ene-Reductases

ACS catalysis, 2023-12, Vol.13 (23), p.15310-15321

2023

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Excitation landscape of the CP43 photosynthetic antenna complex from multiscale simulations

Chemical science (Cambridge), 2024-05, Vol.15 (19), p.7269-7284

2024

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Extending the essential dynamics analysis to investigate molecular properties: application to the redox potential of proteinsElectronic supplementary information (ESI) available: Additional analysis on the two azurin mutants Mut1 and Mut2. See DOI: 10.1039/c6cp03394f

2016-07

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[18F]FDG and [18F]FLT PET for the evaluation of response to neo-adjuvant chemotherapy in a model of triple negative breast cancer

PloS one, 2018-05, Vol.13 (5), p.e0197754-e0197754

2018

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A few key residues determine the high redox potential shift in azurin mutantsElectronic supplementary information (ESI) available: Additional details of the quantum centre and additional analyses of the mutants' properties. See DOI: 10.1039/c5ob01819f

2015-11

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Fully Atomistic Multiscale Approach for p K a Prediction

The journal of physical chemistry. B, 2020-06, Vol.124 (23), p.4712-4722

2020

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Fully Atomistic Multiscale Approach for pKa Prediction

The journal of physical chemistry. B, 2020-06, Vol.124 (23), p.4712-4722

2020

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A general statistical mechanical approach for modeling redox thermodynamics: the reaction and reorganization free energies

RSC advances, 2013-01, Vol.3 (42), p.19657-19665

2013

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Hit Expansion of a Noncovalent SARS-CoV‑2 Main Protease Inhibitor

ACS pharmacology & translational science, 2022-04, Vol.5 (4), p.255-265

2022

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Hydration Shell of Antifreeze Proteins: Unveiling the Role of Non-Ice-Binding Surfaces

The journal of physical chemistry. B, 2019-08, Vol.123 (30), p.6474-6480

2019

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Hydrogen-Bond Driven Loop-Closure Kinetics in Unfolded Polypeptide Chains: e1000645

PLoS computational biology, 2010-01, Vol.6 (1)

2010

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Instantaneous Normal Modes and the Protein Glass Transition

Biophysical journal, 2009-01, Vol.96 (2), p.476-484

2009

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AIRO Breast Cancer Group Best Clinical Practice 2022 Update

Allosteric Control of Naphthalene Diimide Encapsulation and Electron Transfer in Porphyrin Containers: Photophysical Studies and Molecular Dynamics Simulation

Alternative Fast and Slow Primary Charge‐Separation Pathways in Photosystem II

Applying Computational Spectroscopy Methods to Raman Spectra of Dicationic, Imidazolium-Based, Ionic Liquids

Charge-based interactions between peptides observed as the dominant force for association in aqueous solution

Charge‐Based Interactions between Peptides Observed as the Dominant Force for Association in Aqueous Solution

Charge‐Based Interactions between Peptides Observed as the Dominant Force for Association in Aqueous Solution

A combined experimental and computational approach for the rationalization of the catalytic activity of lipase B from Candida antarctica in water–organic solvent mixtures

Common Folding Mechanism of a Peptide Revealed by Multiple MD Simulations

Dehydration-Driven Solvent Exposure of Hydrophobic Surfaces as a Driving Force in Peptide Folding

Dynamical fingerprints for probing individual relaxation processes in biomolecular dynamics with simulations and kinetic experiments

Essential dynamics: foundation and applications

Evidence for a high pKa of an aspartic acid residue in the active site of CALB by a fully atomistic multiscale approach

Evidence of a Distinctive Enantioselective Binding Mode for the Photoinduced Radical Cyclization of α-Chloroamides in Ene-Reductases

Excitation landscape of the CP43 photosynthetic antenna complex from multiscale simulations

Extending the essential dynamics analysis to investigate molecular properties: application to the redox potential of proteinsElectronic supplementary information (ESI) available: Additional analysis on the two azurin mutants Mut1 and Mut2. See DOI: 10.1039/c6cp03394f

[18F]FDG and [18F]FLT PET for the evaluation of response to neo-adjuvant chemotherapy in a model of triple negative breast cancer

A few key residues determine the high redox potential shift in azurin mutantsElectronic supplementary information (ESI) available: Additional details of the quantum centre and additional analyses of the mutants' properties. See DOI: 10.1039/c5ob01819f

Fully Atomistic Multiscale Approach for p K a Prediction

Fully Atomistic Multiscale Approach for pKa Prediction

A general statistical mechanical approach for modeling redox thermodynamics: the reaction and reorganization free energies

Hit Expansion of a Noncovalent SARS-CoV‑2 Main Protease Inhibitor

Hydration Shell of Antifreeze Proteins: Unveiling the Role of Non-Ice-Binding Surfaces

Hydrogen-Bond Driven Loop-Closure Kinetics in Unfolded Polypeptide Chains: e1000645

Instantaneous Normal Modes and the Protein Glass Transition

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