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Ab initio and classical molecular dynamics studies of the structural and dynamical behavior of water near a hydrophobic graphene sheet

The Journal of chemical physics, 2013-05, Vol.138 (20), p.204702-204702

2013

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Post‐Synthetic Modification of Zr‐based Metal‐Organic Frameworks with Imidazole: Variable Optical Behavior and Sensing

Chemphyschem, 2023-11, Vol.24 (21), p.e202300311-n/a

2023

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A microporous water stable MOF for consistent and selective C2H2/C2H4 separation

Separation and purification technology, 2023-09, Vol.320, p.124208, Article 124208

2023

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Unmasking an Allosteric Binding Site of the Papain-like Protease in SARS-CoV-2: Molecular Dynamics Simulations of Corticosteroids

The journal of physical chemistry letters, 2023-11, Vol.14 (45), p.10278-10284

2023

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Comparing van der Waals Density Functionals for CO2 Adsorption in Metal Organic Frameworks

Journal of physical chemistry. C, 2012-08, Vol.116 (32), p.16957-16968

2012

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Thermodynamic screening of metal-substituted MOFs for carbon capture

Physical chemistry chemical physics : PCCP, 2013-04, Vol.15 (13), p.4573-4581

2013

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Cell Surface Fibroblast Activation Protein-2 (Fap2) of Fusobacterium nucleatum as a Vaccine Candidate for Therapeutic Intervention of Human Colorectal Cancer: An Immunoinformatics Approach

Vaccines (Basel), 2023-02, Vol.11 (3), p.525

2023

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Anion Sensing by Novel Triarylboranes Containing Boraanthracene: DFT Functional Assessment, Selective Interactions, and Mechanism Demonstration

ACS omega, 2019-03, Vol.4 (3), p.4505-4518

2019

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Estimation of Partial Charges in Small Zeolite Imidazolate Frameworks from Density Functional Theory Calculations

Journal of chemical theory and computation, 2011-06, Vol.7 (6), p.1575-1582

2011

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Uncovering the Latent Responsiveness of the Water-Stable, Luminescent Zn-BDC MOF with Distinct Morphology for Advanced Sensing of Nitro Explosives and Ions

Journal of physical chemistry. C, 2024-10

2024

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Gas sensing behavior of metal-phthalocyanines: Effects of electronic structure on sensitivity

Chemical physics, 2018-09, Vol.513, p.23-34

2018

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α-graphyne as a promising anode material for Na-ion batteries: a first-principles study

Nanotechnology, 2023-01, Vol.34 (4), p.45404

2023

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ACE-2-Derived Biomimetic Peptides for the Inhibition of Spike Protein of SARS-CoV‑2

Journal of proteome research, 2021-02, Vol.20 (2), p.1296-1303

2021

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Binding insight of clinically oriented drug famotidine with the identified potential target of SARS-CoV-2

Journal of biomolecular structure & dynamics, 2021-09, Vol.39 (14), p.5327-5333

2021

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Experimental and DFT Study of Transition Metal Doping in a Zn-BDC MOF to Improve Electrical and Visible Light Absorption Properties

Journal of physical chemistry. C, 2022-08, Vol.126 (30), p.12348-12360

2022

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Binding mechanism and structural insights into the identified protein target of COVID-19 and importin-α with in-vitro effective drug ivermectin

Journal of biomolecular structure & dynamics, 2022-03, Vol.40 (5), p.2217-2226

2022

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Identification and Investigation of a Cryptic Binding Pocket of the P37 Envelope Protein of Monkeypox Virus by Molecular Dynamics Simulations

The journal of physical chemistry letters, 2023-04, Vol.14 (13), p.3230-3235

2023

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Sensing cyclosarin (a chemical warfare agent) by Cucurbit[n]urils: A DFT/TD-DFT study

Journal of molecular structure, 2023-01, Vol.1272, p.134163, Article 134163

2023

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Can Duvelisib and Eganelisib work for both cancer and COVID-19? Molecular-level insights from MD simulations and enhanced samplings

Physical chemistry chemical physics : PCCP, 2024-04, Vol.26 (14), p.1961-1973

2024

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Reverse vaccinology assisted design of a novel multi-epitope vaccine to target Wuchereria bancrofti cystatin: An immunoinformatics approach

International immunopharmacology, 2023-02, Vol.115, p.109639-109639, Article 109639

2023

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Computational Assessment of Clinical Drugs against SARS-CoV-2: Foreseeing Molecular Mechanisms and Potent Mpro Inhibitors

Chemphyschem, 2024-10, p.e202400814

2024

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A “Thermodynamically Stable” 2D Nickel Metal–Organic Framework over a Wide pH Range with Scalable Preparation for Efficient C2s over C1 Hydrocarbon Separations

Chemistry : a European journal, 2020-10, Vol.26 (55), p.12624-12631

2020

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Designing AbhiSCoVac - A single potential vaccine for all ‘corona culprits’: Immunoinformatics and immune simulation approaches

Journal of molecular liquids, 2022-04, Vol.351, p.118633-118633, Article 118633

2022

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Insights into the binding mechanism of ascorbic acid and violaxanthin with violaxanthin de-epoxidase (VDE) and chlorophycean violaxanthin de-epoxidase (CVDE) enzymes

Photosynthesis research, 2023-06, Vol.156 (3), p.337-354

2023

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Cover Feature: A pH‐Activatable Prodrug and Metal Prodrug Conjugate of Gossypol: Synthesis, Emergent Photophysical, Nanoscopic, Computational, and in‐Vitro Cellular Studies (Chem. Eur. J. 28/2023)

Chemistry : a European journal, 2023-05, Vol.29 (28), p.n/a

2023

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Ab initio and classical molecular dynamics studies of the structural and dynamical behavior of water near a hydrophobic graphene sheet

Post‐Synthetic Modification of Zr‐based Metal‐Organic Frameworks with Imidazole: Variable Optical Behavior and Sensing

A microporous water stable MOF for consistent and selective C2H2/C2H4 separation

Unmasking an Allosteric Binding Site of the Papain-like Protease in SARS-CoV-2: Molecular Dynamics Simulations of Corticosteroids

Comparing van der Waals Density Functionals for CO2 Adsorption in Metal Organic Frameworks

Thermodynamic screening of metal-substituted MOFs for carbon capture

Cell Surface Fibroblast Activation Protein-2 (Fap2) of Fusobacterium nucleatum as a Vaccine Candidate for Therapeutic Intervention of Human Colorectal Cancer: An Immunoinformatics Approach

Anion Sensing by Novel Triarylboranes Containing Boraanthracene: DFT Functional Assessment, Selective Interactions, and Mechanism Demonstration

Estimation of Partial Charges in Small Zeolite Imidazolate Frameworks from Density Functional Theory Calculations

Uncovering the Latent Responsiveness of the Water-Stable, Luminescent Zn-BDC MOF with Distinct Morphology for Advanced Sensing of Nitro Explosives and Ions

Gas sensing behavior of metal-phthalocyanines: Effects of electronic structure on sensitivity

α-graphyne as a promising anode material for Na-ion batteries: a first-principles study

ACE-2-Derived Biomimetic Peptides for the Inhibition of Spike Protein of SARS-CoV‑2

Binding insight of clinically oriented drug famotidine with the identified potential target of SARS-CoV-2

Experimental and DFT Study of Transition Metal Doping in a Zn-BDC MOF to Improve Electrical and Visible Light Absorption Properties

Binding mechanism and structural insights into the identified protein target of COVID-19 and importin-α with in-vitro effective drug ivermectin

Identification and Investigation of a Cryptic Binding Pocket of the P37 Envelope Protein of Monkeypox Virus by Molecular Dynamics Simulations

Sensing cyclosarin (a chemical warfare agent) by Cucurbit[n]urils: A DFT/TD-DFT study

Can Duvelisib and Eganelisib work for both cancer and COVID-19? Molecular-level insights from MD simulations and enhanced samplings

Reverse vaccinology assisted design of a novel multi-epitope vaccine to target Wuchereria bancrofti cystatin: An immunoinformatics approach

Computational Assessment of Clinical Drugs against SARS-CoV-2: Foreseeing Molecular Mechanisms and Potent Mpro Inhibitors

A “Thermodynamically Stable” 2D Nickel Metal–Organic Framework over a Wide pH Range with Scalable Preparation for Efficient C2s over C1 Hydrocarbon Separations

Designing AbhiSCoVac - A single potential vaccine for all ‘corona culprits’: Immunoinformatics and immune simulation approaches

Insights into the binding mechanism of ascorbic acid and violaxanthin with violaxanthin de-epoxidase (VDE) and chlorophycean violaxanthin de-epoxidase (CVDE) enzymes

Cover Feature: A pH‐Activatable Prodrug and Metal Prodrug Conjugate of Gossypol: Synthesis, Emergent Photophysical, Nanoscopic, Computational, and in‐Vitro Cellular Studies (Chem. Eur. J. 28/2023)

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