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SAMPL7 Host–Guest Challenge Overview: assessing the reliability of polarizable and non-polarizable methods for binding free energy calculations

Journal of computer-aided molecular design, 2021, Vol.35 (1), p.1-35

2021

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D3R Grand Challenge 4: ligand similarity and MM-GBSA-based pose prediction and affinity ranking for BACE-1 inhibitors

Journal of computer-aided molecular design, 2020-02, Vol.34 (2), p.163-177

2020

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Comparison of affinity ranking using AutoDock-GPU and MM-GBSA scores for BACE-1 inhibitors in the D3R Grand Challenge 4

Journal of computer-aided molecular design, 2019-12, Vol.33 (12), p.1011-1020

2019

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Temperature artifacts in protein structures bias ligand-binding predictions

Chemical science (Cambridge), 2021-09, Vol.12 (34), p.11275-11293

2021

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Reconciling NMR Structures of the HIV‑1 Nucleocapsid Protein NCp7 Using Extensive Polarizable Force Field Free-Energy Simulations

Journal of chemical theory and computation, 2020-04, Vol.16 (4), p.2013-2020

2020

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Enhancing Paraoxon Binding to Organophosphorus Hydrolase Active Site

International journal of molecular sciences, 2021-11, Vol.22 (23), p.12624

2021

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Complexes of a Zn-metalloenzyme binding site with hydroxamate-containing ligands. A case for detailed benchmarkings of polarizable molecular mechanics/dynamics potentials when the experimental binding structure is unknown

Journal of computational chemistry, 2016-12, Vol.37 (32), p.2770-2782

2016

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Calibration of 1,2,4-Triazole-3-Thione, an Original Zn-Binding Group of Metallo-β-Lactamase Inhibitors. Validation of a Polarizable MM/MD Potential by Quantum Chemistry

The journal of physical chemistry. B, 2017-07, Vol.121 (26), p.6295-6312

2017

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A 58-Year-Old Woman with Acute Gastric Perforation Due to Metastatic Ductal Carcinoma 18 Years Following Bilateral Mastectomy for Invasive Ductal Carcinoma of the Breast

The American journal of case reports, 2021-04, Vol.22, p.e927094-e927094

2021

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Towards scalable and accurate molecular dynamics using the SIBFA polarizable force field

AIP Conference Proceedings, 2017, Vol.1906 (1)

2017

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Quantum-Chemistry Based Design of Halobenzene Derivatives With Augmented Affinities for the HIV-1 Viral G4/C16 Base-Pair

Frontiers in chemistry, 2020-06, Vol.8, p.440-440

2020

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Spectrometric and computational studies of the binding of HIV-1 integrase inhibitors to viral DNA extremities

PeerJ Physical Chemistry, 2019-12, Vol.1, p.e6, Article e6

2019

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The inhibition process of HIV-1 integrase by diketoacids molecules: Understanding the factors governing the better efficiency of dolutegravir

Biochemical and biophysical research communications, 2017-07, Vol.488 (3), p.433-438

2017

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Importance of explicit smeared lone‐pairs in anisotropic polarizable molecular mechanics. Torture track angular tests for exchange‐repulsion and charge transfer contributions

Journal of computational chemistry, 2017-08, Vol.38 (22), p.1897-1920

2017

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Pituitary Adenoma and Papillary Craniopharyngioma: A Rare Case of Collision Tumor and Review of the Literature

World neurosurgery, 2020-07, Vol.139, p.63-69

2020

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A patch of nonscarring alopecia on the vertex of a 16‐year‐old male: a case report and a review of the literature

International journal of dermatology, 2022-01, Vol.61 (1), p.e28-e29

2022

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Study of the inhibition mechanism of HIV-1 integrase by diketoacids molecules

Journal of Virus Eradication, 2016-05, Vol.2, p.14-14

2016

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B-Cell Lymphoblastic Lymphoma in Relapse Presenting as a Uterine Mass: A Case Report and Review of Literature

Case reports in oncology, 2021-06, Vol.14 (2), p.868-873

2021

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Reconciling NMR Structures of the HIV-1 Nucleocapsid Protein (NCp7) using Extensive Polarizable Force Field Free-Energy Simulations

Journal of chemical theory and computation, 2020-03, Vol.16 (4), p.2013-2020

2020

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Importance of explicit smeared lone-pairs in anisotropic polarizable molecular mechanics. Torture track angular tests for exchange-repulsion and charge transfer contributions: Importance of Explicit Smeared Lone-Pairs in Anisotropic Polarizable Molecular Mechanics

Journal of computational chemistry, 2017-08, Vol.38 (22), p.1897-1920

2017

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Importance of explicit smeared lone-pairs in anisotropic polarizable molecular mechanics. Torture track angular tests for exchange-repulsion and charge transfer contributions

Journal of computational chemistry, 2017, Vol.121, p.3997-1920

2017

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SAMPL7 Host–Guest Challenge Overview: assessing the reliability of polarizable and non-polarizable methods for binding free energy calculations

D3R Grand Challenge 4: ligand similarity and MM-GBSA-based pose prediction and affinity ranking for BACE-1 inhibitors

Comparison of affinity ranking using AutoDock-GPU and MM-GBSA scores for BACE-1 inhibitors in the D3R Grand Challenge 4

Temperature artifacts in protein structures bias ligand-binding predictions

Reconciling NMR Structures of the HIV‑1 Nucleocapsid Protein NCp7 Using Extensive Polarizable Force Field Free-Energy Simulations

Enhancing Paraoxon Binding to Organophosphorus Hydrolase Active Site

Complexes of a Zn-metalloenzyme binding site with hydroxamate-containing ligands. A case for detailed benchmarkings of polarizable molecular mechanics/dynamics potentials when the experimental binding structure is unknown

Calibration of 1,2,4-Triazole-3-Thione, an Original Zn-Binding Group of Metallo-β-Lactamase Inhibitors. Validation of a Polarizable MM/MD Potential by Quantum Chemistry

A 58-Year-Old Woman with Acute Gastric Perforation Due to Metastatic Ductal Carcinoma 18 Years Following Bilateral Mastectomy for Invasive Ductal Carcinoma of the Breast

Towards scalable and accurate molecular dynamics using the SIBFA polarizable force field

Quantum-Chemistry Based Design of Halobenzene Derivatives With Augmented Affinities for the HIV-1 Viral G4/C16 Base-Pair

Spectrometric and computational studies of the binding of HIV-1 integrase inhibitors to viral DNA extremities

Computationally driven discovery of SARS-CoV-2 M pro inhibitors: from design to experimental validation

Computationally driven discovery of SARS-CoV-2 Mpro inhibitors: from design to experimental validation

The inhibition process of HIV-1 integrase by diketoacids molecules: Understanding the factors governing the better efficiency of dolutegravir

Importance of explicit smeared lone‐pairs in anisotropic polarizable molecular mechanics. Torture track angular tests for exchange‐repulsion and charge transfer contributions

Pituitary Adenoma and Papillary Craniopharyngioma: A Rare Case of Collision Tumor and Review of the Literature

A patch of nonscarring alopecia on the vertex of a 16‐year‐old male: a case report and a review of the literature

Study of the inhibition mechanism of HIV-1 integrase by diketoacids molecules

Computationally driven discovery of SARS-CoV-2 M inhibitors: from design to experimental validation

B-Cell Lymphoblastic Lymphoma in Relapse Presenting as a Uterine Mass: A Case Report and Review of Literature

Reconciling NMR Structures of the HIV-1 Nucleocapsid Protein (NCp7) using Extensive Polarizable Force Field Free-Energy Simulations

Importance of explicit smeared lone-pairs in anisotropic polarizable molecular mechanics. Torture track angular tests for exchange-repulsion and charge transfer contributions: Importance of Explicit Smeared Lone-Pairs in Anisotropic Polarizable Molecular Mechanics

Importance of explicit smeared lone-pairs in anisotropic polarizable molecular mechanics. Torture track angular tests for exchange-repulsion and charge transfer contributions

Computationally driven discovery of targeting SARS-CoV-2 Mpro inhibitors: from design to experimental validation

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