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Computer Modeling of Halogen Bonds and Other σ‑Hole Interactions

Chemical reviews, 2016-05, Vol.116 (9), p.5155-5187

2016

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On Extension of the Current Biomolecular Empirical Force Field for the Description of Halogen Bonds

Journal of chemical theory and computation, 2012-04, Vol.8 (4), p.1325-1333

2012

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Polar Flattening and the Strength of Halogen Bonding

Journal of chemical theory and computation, 2015-10, Vol.11 (10), p.4727-4732

2015

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Steady-State Coherences by Composite System-Bath Interactions

Physical review letters, 2018-08, Vol.121 (7), p.070401-070401, Article 070401

2018

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Halogen Bonding in Nucleic Acid Complexes

Journal of medicinal chemistry, 2017-11, Vol.60 (21), p.8681-8690

2017

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Binding of the peptide deformylase on the ribosome surface modulates the exit tunnel interior

Biophysical journal, 2022-12, Vol.121 (23), p.4443-4451

2022

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Molecular simulations of the ribosome and associated translation factors

Current opinion in structural biology, 2018-04, Vol.49, p.27-35

2018

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SYBA: Bayesian estimation of synthetic accessibility of organic compounds

Journal of cheminformatics, 2020-05, Vol.12 (1), p.35-35, Article 35

2020

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The effect of off‐center σ‐hole on the atom‐centered partial charges in halogenated molecules

Journal of computational chemistry, 2022-05, Vol.43 (12), p.864-869

2022

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The strength and directionality of a halogen bond are co-determined by the magnitude and size of the σ-hole

Physical chemistry chemical physics : PCCP, 2014-06, Vol.16 (21), p.9987-9996

2014

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Simulation of Complex Biomolecular Systems: The Ribosome Challenge

Annual review of biophysics, 2023-05, Vol.52, p.361

2023

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Measurement Induced Synthesis of Coherent Quantum Batteries

Scientific reports, 2019-12, Vol.9 (1), p.19628-12, Article 19628

2019

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Substrate Specificity, Inhibitor Selectivity and Structure-Function Relationships of Aldo-Keto Reductase 1B15: A Novel Human Retinaldehyde Reductase

PloS one, 2015-07, Vol.10 (7), p.e0134506

2015

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Toll-like receptor signaling in thymic epithelium controls monocyte-derived dendritic cell recruitment and Treg generation

Nature communications, 2020-05, Vol.11 (1), p.2361-2361, Article 2361

2020

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Assessment of scalar relativistic effects on halogen bonding and σ‐hole properties

International journal of quantum chemistry, 2020-12, Vol.120 (23), p.n/a

2020

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Reaction Path Averaging: Characterizing the Structural Response of the DNA Double Helix to Electron Transfer

The journal of physical chemistry. B, 2017-02, Vol.121 (7), p.1520-1532

2017

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Statistical analysis of σ-holes: a novel complementary view on halogen bonding

Physical chemistry chemical physics : PCCP, 2014-09, Vol.16 (36), p.19111-19114

2014

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Interleukin-6: Molecule in the Intersection of Cancer, Ageing and COVID-19

International journal of molecular sciences, 2020-10, Vol.21 (21), p.7937

2020

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Deterministic controlled enhancement of local quantum coherence

Scientific reports, 2022-12, Vol.12 (1), p.22455-22455, Article 22455

2022

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Cancer-Associated Fibroblasts Influence the Biological Properties of Malignant Tumours via Paracrine Secretion and Exosome Production

International journal of molecular sciences, 2022-01, Vol.23 (2), p.964

2022

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Folding of VemP into translation-arresting secondary structure is driven by the ribosome exit tunnel

Nucleic acids research, 2022-02, Vol.50 (4), p.2258

2022

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Aire-expressing ILC3-like cells in the lymph node display potent APC features

The Journal of experimental medicine, 2019-05, Vol.216 (5), p.1027-1037

2019

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Retinitis pigmentosa-linked mutation in DHX38 modulates its splicing activity

PloS one, 2022-04, Vol.17 (4), p.e0265742-e0265742

2022

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Differences in the Sublimation Energy of Benzene and Hexahalogenbenzenes Are Caused by Dispersion Energy

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-05, Vol.117 (20), p.4331-4337

2013

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Variability in statin-induced changes in gene expression profiles of pancreatic cancer

Scientific reports, 2017-03, Vol.7 (1), p.44219-44219, Article 44219

2017

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Computer Modeling of Halogen Bonds and Other σ‑Hole Interactions

On Extension of the Current Biomolecular Empirical Force Field for the Description of Halogen Bonds

Polar Flattening and the Strength of Halogen Bonding

Steady-State Coherences by Composite System-Bath Interactions

Halogen Bonding in Nucleic Acid Complexes

Binding of the peptide deformylase on the ribosome surface modulates the exit tunnel interior

Molecular simulations of the ribosome and associated translation factors

SYBA: Bayesian estimation of synthetic accessibility of organic compounds

The effect of off‐center σ‐hole on the atom‐centered partial charges in halogenated molecules

The strength and directionality of a halogen bond are co-determined by the magnitude and size of the σ-hole

Simulation of Complex Biomolecular Systems: The Ribosome Challenge

Measurement Induced Synthesis of Coherent Quantum Batteries

Substrate Specificity, Inhibitor Selectivity and Structure-Function Relationships of Aldo-Keto Reductase 1B15: A Novel Human Retinaldehyde Reductase

Toll-like receptor signaling in thymic epithelium controls monocyte-derived dendritic cell recruitment and Treg generation

Assessment of scalar relativistic effects on halogen bonding and σ‐hole properties

Reaction Path Averaging: Characterizing the Structural Response of the DNA Double Helix to Electron Transfer

Statistical analysis of σ-holes: a novel complementary view on halogen bonding

Interleukin-6: Molecule in the Intersection of Cancer, Ageing and COVID-19

Deterministic controlled enhancement of local quantum coherence

Cancer-Associated Fibroblasts Influence the Biological Properties of Malignant Tumours via Paracrine Secretion and Exosome Production

Folding of VemP into translation-arresting secondary structure is driven by the ribosome exit tunnel

Aire-expressing ILC3-like cells in the lymph node display potent APC features

Retinitis pigmentosa-linked mutation in DHX38 modulates its splicing activity

Differences in the Sublimation Energy of Benzene and Hexahalogenbenzenes Are Caused by Dispersion Energy

Variability in statin-induced changes in gene expression profiles of pancreatic cancer

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