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SAMPL6 host–guest binding affinities and binding poses from spherical-coordinates-biased simulations

Journal of computer-aided molecular design, 2020-05, Vol.34 (5), p.589-600

2020

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Pnictogen, chalcogen, and halogen bonds in catalytic systems: theoretical study and detailed comparison

Journal of molecular modeling, 2020-01, Vol.26 (1), p.16, Article 16

2020

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D3Targets-2019-nCoV: a webserver for predicting drug targets and for multi-target and multi-site based virtual screening against COVID-19

Acta pharmaceutica Sinica. B, 2020-07, Vol.10 (7), p.1239-1248

2020

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Computational study of the substituent effect of halogenated fused-ring heteroaromatics on halogen bonding

Journal of molecular modeling, 2020-10, Vol.26 (10), p.270-270, Article 270

2020

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Cembrane-type diterpenoids from the South China Sea soft coral Sarcophyton mililatensis

Acta pharmaceutica Sinica. B, 2018-10, Vol.8 (6), p.944-955

2018

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Simulation and Machine Learning Methods for Ion-Channel Structure Determination, Mechanistic Studies and Drug Design

Frontiers in pharmacology, 2022-06, Vol.13, p.939555-939555

2022

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Bridging Machine Learning and Thermodynamics for Accurate pKa Prediction

JACS Au, 2024-07, Vol.4 (9), p.3451-3465

2024

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Interaction Nature and Computational Methods for Halogen Bonding: A Perspective

Journal of chemical information and modeling, 2020-06, Vol.60 (6), p.2683-2696

2020

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Coxsackievirus A10 atomic structure facilitating the discovery of a broad-spectrum inhibitor against human enteroviruses

Cell discovery, 2019-01, Vol.5 (1), p.4-4, Article 4

2019

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Substitution Effect of the Trifluoromethyl Group on the Bioactivity in Medicinal Chemistry: Statistical Analysis and Energy Calculations

Journal of chemical information and modeling, 2020-12, Vol.60 (12), p.6242-6250

2020

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Halogen bonding in differently charged complexes: basic profile, essential interaction terms and intrinsic σ-hole

Physical chemistry chemical physics : PCCP, 2019-07, Vol.21 (27), p.1516-15119

2019

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Halogen Bonds Exist between Noncovalent Ligands and Natural Nucleic Acids

Journal of medicinal chemistry, 2022-03, Vol.65 (6), p.4424-4435

2022

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Uni-Dock: GPU-Accelerated Docking Enables Ultralarge Virtual Screening

Journal of chemical theory and computation, 2023-06, Vol.19 (11), p.3336-3345

2023

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Computational Insights into the Conformational Accessibility and Binding Strength of SARS-CoV‑2 Spike Protein to Human Angiotensin-Converting Enzyme 2

The journal of physical chemistry letters, 2020-12, Vol.11 (24), p.10482-10488

2020

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Metalloids as halogen bond acceptors: A combined crystallographic data and theoretical investigation

Chemical physics letters, 2020-04, Vol.745, p.137270, Article 137270

2020

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Theoretical Exploration of Halogen Bonding Interactions in the Complexes of Novel Nitroxide Radical Probes and Comparison with Hydrogen Bonds

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2018-06, Vol.122 (22), p.5058-5068

2018

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Ligand-based approach for predicting drug targets and for virtual screening against COVID-19

Briefings in bioinformatics, 2021-03, Vol.22 (2), p.1053-1064

2021

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2Ch-2N square and hexagon interactions: a combined crystallographic data analysis and computational study

Physical chemistry chemical physics : PCCP, 2019, Vol.21 (38), p.21568-21576

2019

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Description of noncovalent interactions involving π‐system with high precision: An assessment of RPA, MP2, and DFT‐D methods

Journal of computational chemistry, 2019-06, Vol.40 (17), p.1643-1651

2019

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Chemo- and Site-Selective Lysine Modification of Peptides and Proteins under Native Conditions Using the Water-Soluble Zolinium

Journal of medicinal chemistry, 2022-09, Vol.65 (17), p.11840-11853

2022

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Site-specific protein modification by 3-n-butylphthalide in primary hepatocytes: Covalent protein adducts diminished by glutathione and N-acetylcysteine

Life sciences (1973), 2021-12, Vol.287, p.120125, Article 120125

2021

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The differences and cooperativity between Ge (Sn)…O tetrel bonds and X (X = F, Cl, Br, and I) …O halogen bonds

Chemical physics, 2020-06, Vol.534, p.110748, Article 110748

2020

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Discovery of chiral N-2′-aryletheryl-1′-alkoxy-ethyl substituted arylisoquinolones with anti-inflammatory activity from the nucleophilic addition reactions of the thiophenols and oxazolinium

European journal of medicinal chemistry, 2021-10, Vol.222, p.113583-113583, Article 113583

2021

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A retro-inverso modified peptide alleviated ovalbumin-induced asthma model by affecting glycerophospholipid and purine metabolism of immune cells

Pulmonary pharmacology & therapeutics, 2023-02, Vol.78, p.102185-102185, Article 102185

2023

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Bridging Machine Learning and Thermodynamics for Accurate p K a Prediction

JACS Au, 2024-09, Vol.4 (9), p.3451-3465

2024

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SAMPL6 host–guest binding affinities and binding poses from spherical-coordinates-biased simulations

Pnictogen, chalcogen, and halogen bonds in catalytic systems: theoretical study and detailed comparison

D3Targets-2019-nCoV: a webserver for predicting drug targets and for multi-target and multi-site based virtual screening against COVID-19

Computational study of the substituent effect of halogenated fused-ring heteroaromatics on halogen bonding

Cembrane-type diterpenoids from the South China Sea soft coral Sarcophyton mililatensis

Simulation and Machine Learning Methods for Ion-Channel Structure Determination, Mechanistic Studies and Drug Design

Bridging Machine Learning and Thermodynamics for Accurate pKa Prediction

Interaction Nature and Computational Methods for Halogen Bonding: A Perspective

Coxsackievirus A10 atomic structure facilitating the discovery of a broad-spectrum inhibitor against human enteroviruses

Substitution Effect of the Trifluoromethyl Group on the Bioactivity in Medicinal Chemistry: Statistical Analysis and Energy Calculations

Halogen bonding in differently charged complexes: basic profile, essential interaction terms and intrinsic σ-hole

Halogen Bonds Exist between Noncovalent Ligands and Natural Nucleic Acids

Uni-Dock: GPU-Accelerated Docking Enables Ultralarge Virtual Screening

Computational Insights into the Conformational Accessibility and Binding Strength of SARS-CoV‑2 Spike Protein to Human Angiotensin-Converting Enzyme 2

Metalloids as halogen bond acceptors: A combined crystallographic data and theoretical investigation

Theoretical Exploration of Halogen Bonding Interactions in the Complexes of Novel Nitroxide Radical Probes and Comparison with Hydrogen Bonds

Ligand-based approach for predicting drug targets and for virtual screening against COVID-19

2Ch-2N square and hexagon interactions: a combined crystallographic data analysis and computational study

Description of noncovalent interactions involving π‐system with high precision: An assessment of RPA, MP2, and DFT‐D methods

Chemo- and Site-Selective Lysine Modification of Peptides and Proteins under Native Conditions Using the Water-Soluble Zolinium

Site-specific protein modification by 3-n-butylphthalide in primary hepatocytes: Covalent protein adducts diminished by glutathione and N-acetylcysteine

The differences and cooperativity between Ge (Sn)…O tetrel bonds and X (X = F, Cl, Br, and I) …O halogen bonds

Discovery of chiral N-2′-aryletheryl-1′-alkoxy-ethyl substituted arylisoquinolones with anti-inflammatory activity from the nucleophilic addition reactions of the thiophenols and oxazolinium

A retro-inverso modified peptide alleviated ovalbumin-induced asthma model by affecting glycerophospholipid and purine metabolism of immune cells

Bridging Machine Learning and Thermodynamics for Accurate p K a Prediction

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