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Force Fields, Quantum-Mechanical- and Molecular-Dynamics-Based Descriptors of Radiometal-Chelator Complexes

Molecules (Basel, Switzerland), 2024-09, Vol.29 (18), p.4416

2024

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Molecular simulations of SSTR2 dynamics and interaction with ligands

Scientific reports, 2023-03, Vol.13 (1), p.4768-4768, Article 4768

2023

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The mechanism and energetics of a ligand-controlled hydrophobic gate in a mammalian two pore channel

Physical chemistry chemical physics : PCCP, 2020-07, Vol.22 (27), p.15664-15674

2020

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A Database of Force-Field Parameters, Dynamics, and Properties of Antimicrobial Compounds

Molecules (Basel, Switzerland), 2015-08, Vol.20 (8), p.13997-14021

2015

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Permeation of β-Lactamase Inhibitors through the General Porins of Gram-Negative Bacteria

Molecules (Basel, Switzerland), 2020-12, Vol.25 (23), p.5747

2020

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Molecular Interactions of Carbapenem Antibiotics with the Multidrug Efflux Transporter AcrB of Escherichia coli

International journal of molecular sciences, 2020-01, Vol.21 (3), p.860

2020

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Common recognition topology of mex transporters of Pseudomonas aeruginosa revealed by molecular modelling

Frontiers in pharmacology, 2022-11, Vol.13, p.1021916-1021916

2022

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Time-Dependent Density Functional Theory Investigation on the Electronic and Optical Properties of Poly-C,Si,Ge-acenes

ACS omega, 2020-07, Vol.5 (27), p.16654-16663

2020

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Molecular determinants of avoidance and inhibition of Pseudomonas aeruginosa MexB efflux pump

mBio, 2023-08, Vol.14 (4), p.e0140323

2023

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AB-DB: Force-Field parameters, MD trajectories, QM-based data, and Descriptors of Antimicrobials

Scientific data, 2022-04, Vol.9 (1), p.148-12, Article 148

2022

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Electronic and Optical Properties of Small Metal Fluoride Clusters

ACS omega, 2020-06, Vol.5 (22), p.13268-13277

2020

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Molecular Insights Into Binding and Activation of the Human KCNQ2 Channel by Retigabine

Frontiers in molecular biosciences, 2022-03, Vol.9, p.839249-839249

2022

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Extracting Conformational Ensembles of Small Molecules from Molecular Dynamics Simulations: Ampicillin as a Test Case

Computation, 2016, Vol.4 (1), p.5

2016

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Electronic laboratory notebooks in a public–private partnership

PeerJ. Computer science, 2016-09, Vol.2, p.e83, Article e83

2016

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Interaction of Radiopharmaceuticals with Somatostatin Receptor 2 Revealed by Molecular Dynamics Simulations

Journal of chemical information and modeling, 2023-08, Vol.63 (15), p.4924-4933

2023

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Ultra-thin magnetic film with giant phonon-drag for heat to spin current conversion

Materials horizons, 2023-08, Vol.1 (9), p.3559-3568

2023

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Recognition of quinolone antibiotics by the multidrug efflux transporter MexB of

Physical chemistry chemical physics : PCCP, 2022-07, Vol.24 (27), p.16566-16575

2022

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Theoretical evidence for efficient p-type doping of GaN using beryllium

Applied physics letters, 1997-06, Vol.70 (22), p.2990-2992

1997

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Recognition of quinolone antibiotics by the multidrug efflux transporter MexB of Pseudomonas aeruginosa

Physical chemistry chemical physics : PCCP, 2022-07, Vol.24 (27), p.16566-16575

2022

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Theoretical insight on PTB7:PC71BM, PTB7-th:PC71BM and Si-PCPDTBT:PC71BM interactions governing blend nanoscale morphology for efficient solar cells

Nano energy, 2021-04, Vol.82, p.105708, Article 105708

2021

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Theoretical insight on PTB7:PC 71 BM, PTB7-th:PC 71 BM and Si-PCPDTBT:PC 71 BM interactions governing blend nanoscale morphology for efficient solar cells

Nano energy, 2021-04

2021

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Molecular Interactions of Cephalosporins with the Deep Binding Pocket of the RND Transporter AcrB

The journal of physical chemistry. B, 2019-06, Vol.123 (22), p.4625-4635

2019

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Efficient thermoelectricity in Sr 2 Nb 2 O 7 with energy-dependent relaxation times

Physical review materials, 2020-07, Vol.4 (7), Article 075404

2020

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Molecular basis for the different interactions of congeneric substrates with the polyspecific transporter AcrB

Biochimica et biophysica acta. Biomembranes, 2019-07, Vol.1861 (7), p.1397-1408

2019

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Resource Provisioning for e-Science Environments

International journal of grid and high performance computing, 2013-01, Vol.5 (1), p.1-24

Bosin, Andrea

2013

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Force Fields, Quantum-Mechanical- and Molecular-Dynamics-Based Descriptors of Radiometal-Chelator Complexes

Molecular simulations of SSTR2 dynamics and interaction with ligands

The mechanism and energetics of a ligand-controlled hydrophobic gate in a mammalian two pore channel

A Database of Force-Field Parameters, Dynamics, and Properties of Antimicrobial Compounds

Permeation of β-Lactamase Inhibitors through the General Porins of Gram-Negative Bacteria

Molecular Interactions of Carbapenem Antibiotics with the Multidrug Efflux Transporter AcrB of Escherichia coli

Common recognition topology of mex transporters of Pseudomonas aeruginosa revealed by molecular modelling

Time-Dependent Density Functional Theory Investigation on the Electronic and Optical Properties of Poly-C,Si,Ge-acenes

Molecular determinants of avoidance and inhibition of Pseudomonas aeruginosa MexB efflux pump

AB-DB: Force-Field parameters, MD trajectories, QM-based data, and Descriptors of Antimicrobials

Electronic and Optical Properties of Small Metal Fluoride Clusters

Molecular Insights Into Binding and Activation of the Human KCNQ2 Channel by Retigabine

Extracting Conformational Ensembles of Small Molecules from Molecular Dynamics Simulations: Ampicillin as a Test Case

Electronic laboratory notebooks in a public–private partnership

Interaction of Radiopharmaceuticals with Somatostatin Receptor 2 Revealed by Molecular Dynamics Simulations

Ultra-thin magnetic film with giant phonon-drag for heat to spin current conversion

Recognition of quinolone antibiotics by the multidrug efflux transporter MexB of

Theoretical evidence for efficient p-type doping of GaN using beryllium

Recognition of quinolone antibiotics by the multidrug efflux transporter MexB of Pseudomonas aeruginosa

Theoretical insight on PTB7:PC71BM, PTB7-th:PC71BM and Si-PCPDTBT:PC71BM interactions governing blend nanoscale morphology for efficient solar cells

Theoretical insight on PTB7:PC 71 BM, PTB7-th:PC 71 BM and Si-PCPDTBT:PC 71 BM interactions governing blend nanoscale morphology for efficient solar cells

Molecular Interactions of Cephalosporins with the Deep Binding Pocket of the RND Transporter AcrB

Efficient thermoelectricity in Sr 2 Nb 2 O 7 with energy-dependent relaxation times

Molecular basis for the different interactions of congeneric substrates with the polyspecific transporter AcrB

Resource Provisioning for e-Science Environments

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