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Computational structure‐based drug design: Predicting target flexibility

Wiley interdisciplinary reviews. Computational molecular science, 2018-09, Vol.8 (5), p.e1367-n/a

2018

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Δ9‐Tetrahydrocannabinolic acid alleviates collagen‐induced arthritis: Role of PPARγ and CB1 receptors

British journal of pharmacology, 2020-09, Vol.177 (17), p.4034-4054

2020

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Binding energy analysis for wild-type and Y181C mutant HIV-1 RT/8-Cl TIBO complex structures: Quantum chemical calculations based on the ONIOM method

Proteins, structure, function, and bioinformatics, 2005-12, Vol.61 (4), p.859-869

2005

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Structure and mechanisms of transport of human Asc1/CD98hc amino acid transporter

Nature communications, 2024-04, Vol.15 (1), p.2986-2986, Article 2986

2024

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G protein-specific mechanisms in the serotonin 5-HT2A receptor regulate psychosis-related effects and memory deficits

Nature communications, 2024-05, Vol.15 (1), p.4307-15, Article 4307

2024

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Electron transfer in proteins: theory, applications and future perspectives

Physical chemistry chemical physics : PCCP, 2013-10, Vol.15 (37), p.15271-15285

2013

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Δ 9 -Tetrahydrocannabinolic acid alleviates collagen-induced arthritis: Role of PPARγ and CB 1 receptors

British journal of pharmacology, 2020-09, Vol.177 (17), p.4034-4054

2020

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Atomic detail of chemical transformation at the transition state of an enzymatic reaction

Proceedings of the National Academy of Sciences - PNAS, 2008-10, Vol.105 (43), p.16543-16548

2008

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Using QM/MM Methods for the Exploration of Electron Transfer Pathways

Current Inorganic Chemistrye, 2012-09, Vol.2 (3), p.263-272

2012

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Atomistic simulations shed new light on the activation mechanisms of RORγ and classify it as Type III nuclear hormone receptor regarding ligand-binding paths

Scientific reports, 2019-11, Vol.9 (1), p.17249-12, Article 17249

2019

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Inhibition of Naja kaouthia venom activities by plant polyphenols

Journal of ethnopharmacology, 2005-03, Vol.97 (3), p.527-533

2005

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An Alternative Mechanism for the Methylation of Phosphoethanolamine Catalyzed by Plasmodium falciparum Phosphoethanolamine Methyltransferase

The Journal of biological chemistry, 2014-12, Vol.289 (49), p.33815-33825

2014

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A theoretical multiscale treatment of protein–protein electron transfer: The ferredoxin/ferredoxin-NADP+ reductase and flavodoxin/ferredoxin-NADP+ reductase systems

Biochimica et biophysica acta, 2015-12, Vol.1847 (12), p.1530-1538

2015

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Monte Carlo simulations using PELE to identify a protein-protein inhibitor binding site and pose

RSC advances, 2020-02, Vol.1 (12), p.758-764

2020

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Insights into Saquinavir Resistance in the G48V HIV-1 Protease: Quantum Calculations and Molecular Dynamic Simulations

Biophysical journal, 2005-02, Vol.88 (2), p.867-879

2005

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Remote Mutations and Active Site Dynamics Correlate with Catalytic Properties of Purine Nucleoside Phosphorylase

Biophysical journal, 2008-05, Vol.94 (10), p.4078-4088

2008

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G protein-specific mechanisms in the serotonin 5-HT 2A receptor regulate psychosis-related effects and memory deficits

Nature communications, 2024-05, Vol.15 (1), p.4307

2024

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Petrosamine, a potent anticholinesterase pyridoacridine alkaloid from a Thai marine sponge Petrosia n. sp

Bioorganic & medicinal chemistry, 2008-07, Vol.16 (13), p.6560-6567

2008

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Particular interaction between efavirenz and the HIV-1 reverse transcriptase binding site as explained by the ONIOM2 method

Chemical physics letters, 2005-03, Vol.405 (1), p.198-202

2005

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Vinyldeoxyadenosine in a Sarcin−Ricin RNA Loop and Its Binding to Ricin Toxin A-Chain

Biochemistry (Easton), 2007-05, Vol.46 (21), p.6169-6182

2007

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Insight into why pyrrolidinyl peptide nucleic acid binding to DNA is more stable than the DNA·DNA duplex

Biochemical and biophysical research communications, 2008-08, Vol.372 (4), p.765-771

2008

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Insight into analysis of interactions of saquinavir with HIV-1 protease in comparison between the wild-type and G48V and G48V/L90M mutants based on QM and QM/MM calculations

Journal of molecular graphics & modelling, 2007-11, Vol.26 (4), p.720-727

2007

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Tryptophan-Free Human PNP Reveals Catalytic Site Interactions

Biochemistry (Easton), 2008-03, Vol.47 (10), p.3202-3215

2008

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Vinyl-Deoxyadenosine in a Sarcin/Ricin RNA Loop and its Binding to Ricin Toxin A-Chain

Biochemistry (Easton), 2007-05, Vol.46 (21), p.6169-6182

2007

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ChemInform Abstract: Petrosamine, a Potent Anticholinesterase Pyridoacridine Alkaloid from a Thai Marine Sponge Petrosia n. sp

ChemInform, 2008-11, Vol.39 (47), p.no-no

2008

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Computational structure‐based drug design: Predicting target flexibility

Δ9‐Tetrahydrocannabinolic acid alleviates collagen‐induced arthritis: Role of PPARγ and CB1 receptors

Binding energy analysis for wild-type and Y181C mutant HIV-1 RT/8-Cl TIBO complex structures: Quantum chemical calculations based on the ONIOM method

Structure and mechanisms of transport of human Asc1/CD98hc amino acid transporter

G protein-specific mechanisms in the serotonin 5-HT2A receptor regulate psychosis-related effects and memory deficits

Electron transfer in proteins: theory, applications and future perspectives

Δ 9 -Tetrahydrocannabinolic acid alleviates collagen-induced arthritis: Role of PPARγ and CB 1 receptors

Atomic detail of chemical transformation at the transition state of an enzymatic reaction

Using QM/MM Methods for the Exploration of Electron Transfer Pathways

Atomistic simulations shed new light on the activation mechanisms of RORγ and classify it as Type III nuclear hormone receptor regarding ligand-binding paths

Inhibition of Naja kaouthia venom activities by plant polyphenols

An Alternative Mechanism for the Methylation of Phosphoethanolamine Catalyzed by Plasmodium falciparum Phosphoethanolamine Methyltransferase

A theoretical multiscale treatment of protein–protein electron transfer: The ferredoxin/ferredoxin-NADP+ reductase and flavodoxin/ferredoxin-NADP+ reductase systems

Monte Carlo simulations using PELE to identify a protein-protein inhibitor binding site and pose

Insights into Saquinavir Resistance in the G48V HIV-1 Protease: Quantum Calculations and Molecular Dynamic Simulations

Remote Mutations and Active Site Dynamics Correlate with Catalytic Properties of Purine Nucleoside Phosphorylase

G protein-specific mechanisms in the serotonin 5-HT 2A receptor regulate psychosis-related effects and memory deficits

Petrosamine, a potent anticholinesterase pyridoacridine alkaloid from a Thai marine sponge Petrosia n. sp

Particular interaction between efavirenz and the HIV-1 reverse transcriptase binding site as explained by the ONIOM2 method

Vinyldeoxyadenosine in a Sarcin−Ricin RNA Loop and Its Binding to Ricin Toxin A-Chain

Insight into why pyrrolidinyl peptide nucleic acid binding to DNA is more stable than the DNA·DNA duplex

Insight into analysis of interactions of saquinavir with HIV-1 protease in comparison between the wild-type and G48V and G48V/L90M mutants based on QM and QM/MM calculations

Tryptophan-Free Human PNP Reveals Catalytic Site Interactions

Vinyl-Deoxyadenosine in a Sarcin/Ricin RNA Loop and its Binding to Ricin Toxin A-Chain

ChemInform Abstract: Petrosamine, a Potent Anticholinesterase Pyridoacridine Alkaloid from a Thai Marine Sponge Petrosia n. sp

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