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Theoretical study of the low-lying electronic states of iron hydride cation

The Journal of chemical physics, 2019-06, Vol.150 (23), p.234304-234304

2019

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A Case Study of the Glycoside Hydrolase Enzyme Mechanism Using an Automated QM-Cluster Model Building Toolkit

Frontiers in chemistry, 2022-03, Vol.10, p.854318-854318

2022

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Towards a quantum chemical protocol for the prediction of rovibrational spectroscopic data for transition metal molecules: Exploration of CuCN, CuOH, and CuCCH

The Journal of chemical physics, 2017-12, Vol.147 (23), p.234303-234303

2017

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Evaluating the active site-substrate interplay between x-ray crystal structure and molecular dynamics in chorismate mutase

The Journal of chemical physics, 2023-02, Vol.158 (6), p.065101-065101

2023

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ZNF384-Related Fusion Genes in Acute Lymphoblastic Leukemia

Cancer Control, 2023-01, Vol.30, p.10732748231182787-10732748231182787

2023

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Exploring the Folding Mechanism of Small Proteins GB1 and LB1

Journal of chemical theory and computation, 2019-06, Vol.15 (6), p.3432-3449

2019

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Tetraarsenic tetrasulfide triggers ROS-induced apoptosis and ferroptosis in B-cell acute lymphoblastic leukaemia by targeting HK2

Translational oncology, 2024-02, Vol.40, p.101850-101850, Article 101850

2024

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Contact-assisted protein structure modeling by global optimization in CASP11

Proteins, structure, function, and bioinformatics, 2016-09, Vol.84 (S1), p.189-199

2016

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Templated patterning of graphene oxide using self-assembled monolayers

Carbon (New York), 2012-03, Vol.50 (3), p.1083-1089

2012

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Protein structure modeling and refinement by global optimization in CASP12

Proteins, structure, function, and bioinformatics, 2018-03, Vol.86 (S1), p.122-135

2018

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Water Dimer Radical Cation: Structures, Vibrational Frequencies, and Energetics

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-12, Vol.113 (49), p.13779-13789

2009

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The Glycine N‑Methyltransferase Case Study: Another Challenge for QM-Cluster Models?

The journal of physical chemistry. B, 2023-11, Vol.127 (43), p.9282-9294

2023

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QM-Cluster Model Study of the Guaiacol Hydrogen Atom Transfer and Oxygen Rebound with Cytochrome P450 Enzyme GcoA

The journal of physical chemistry. B, 2021-04, Vol.125 (13), p.3296-3306

2021

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Triplet states of cyclopropenylidene and its isomers

The Journal of chemical physics, 2010-01, Vol.132 (4), p.044308-044308-17

2010

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Acylation and deacylation mechanism and kinetics of penicillin G reaction with Streptomyces R61 DD‐peptidase

Journal of computational chemistry, 2020-07, Vol.41 (18), p.1685-1697

2020

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Evaluating the active site-substrate interplay between x-ray crystal structure and molecular dynamics in chorismate mutase

The Journal of chemical physics, 2023-02, Vol.158 (6)

2023

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The influence of model building schemes and molecular dynamics sampling on QM-cluster models: the chorismate mutase case study

Physical chemistry chemical physics : PCCP, 2024-04, Vol.26 (16), p.12467-12482

2024

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The positive feedback loop of MAD2L1/TYK2/STAT3 induces progression in B-cell acute lymphoblastic leukaemia

Journal of cancer research and clinical oncology, 2023-08, Vol.149 (9), p.6527-6540

2023

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A Simple and Efficient Protein Structure Refinement Method

Journal of chemical theory and computation, 2017-10, Vol.13 (10), p.5146-5162

2017

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Theoretical Rovibrational Spectroscopy of Magnesium Tricarbide–Multireference Character Thwarts a Full Analysis of All Isomers

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2022-07, Vol.126 (26), p.4132-4146

2022

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Quantifying Inter-Residue Contacts through Interaction Energies

Journal of chemical information and modeling, 2019-12, Vol.59 (12), p.5034-5044

2019

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Comparison of Modular Multilevel Converter Based High Voltage-Step-Down Ratio DC/DC Converters for Energy Storage System Applications

IEEE journal of emerging and selected topics in power electronics, 2024-04, Vol.12 (2), p.1359-1371

2024

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A transition state "trapped"? QM-cluster models of engineered threonyl-tRNA synthetaseElectronic supplementary information (ESI) available. See DOI: 10.1039/c8ob00540k

2018-06

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Cheminformatic quantum mechanical enzyme model design: A catechol-O-methyltransferase case study

Biophysical journal, 2021-09, Vol.120 (17), p.3577-3587

2021

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Theoretical study of the low-lying electronic states of iron hydride cation

A Case Study of the Glycoside Hydrolase Enzyme Mechanism Using an Automated QM-Cluster Model Building Toolkit

Towards a quantum chemical protocol for the prediction of rovibrational spectroscopic data for transition metal molecules: Exploration of CuCN, CuOH, and CuCCH

Evaluating the active site-substrate interplay between x-ray crystal structure and molecular dynamics in chorismate mutase

ZNF384-Related Fusion Genes in Acute Lymphoblastic Leukemia

Exploring the Folding Mechanism of Small Proteins GB1 and LB1

Tetraarsenic tetrasulfide triggers ROS-induced apoptosis and ferroptosis in B-cell acute lymphoblastic leukaemia by targeting HK2

Contact-assisted protein structure modeling by global optimization in CASP11

Templated patterning of graphene oxide using self-assembled monolayers

Protein structure modeling and refinement by global optimization in CASP12

Water Dimer Radical Cation: Structures, Vibrational Frequencies, and Energetics

The Glycine N‑Methyltransferase Case Study: Another Challenge for QM-Cluster Models?

In Silico Design of Peptide-Based SARS-CoV-2 Fusion Inhibitors That Target WT and Mutant Versions of SARS-CoV-2 HR1 Domains

QM-Cluster Model Study of the Guaiacol Hydrogen Atom Transfer and Oxygen Rebound with Cytochrome P450 Enzyme GcoA

Triplet states of cyclopropenylidene and its isomers

Acylation and deacylation mechanism and kinetics of penicillin G reaction with Streptomyces R61 DD‐peptidase

Evaluating the active site-substrate interplay between x-ray crystal structure and molecular dynamics in chorismate mutase

The influence of model building schemes and molecular dynamics sampling on QM-cluster models: the chorismate mutase case study

The positive feedback loop of MAD2L1/TYK2/STAT3 induces progression in B-cell acute lymphoblastic leukaemia

A Simple and Efficient Protein Structure Refinement Method

Theoretical Rovibrational Spectroscopy of Magnesium Tricarbide–Multireference Character Thwarts a Full Analysis of All Isomers

Quantifying Inter-Residue Contacts through Interaction Energies

Comparison of Modular Multilevel Converter Based High Voltage-Step-Down Ratio DC/DC Converters for Energy Storage System Applications

A transition state "trapped"? QM-cluster models of engineered threonyl-tRNA synthetaseElectronic supplementary information (ESI) available. See DOI: 10.1039/c8ob00540k

Cheminformatic quantum mechanical enzyme model design: A catechol-O-methyltransferase case study

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