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Towards developing a criterion to characterize non-covalent bonds: a quantum mechanical study

Physical chemistry chemical physics : PCCP, 2021-04, Vol.23 (14), p.8478-8488

2021

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Cooperative or Anticooperative: How Noncovalent Interactions Influence Each Other

The journal of physical chemistry. B, 2015-08, Vol.119 (34), p.11121-11135

2015

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Molecular Dynamics Investigation on a Series of HIV Protease Inhibitors: Assessing the Performance of MM-PBSA and MM-GBSA Approaches

Journal of chemical information and modeling, 2012-11, Vol.52 (11), p.3088-3098

2012

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Application of Membranes in the Petroleum Industry

1st edition., 2024

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Binding propensity and selectivity of cationic, anionic, and neutral guests with model hydrophobic hosts: A first principles study

Journal of computational chemistry, 2023-01, Vol.44 (3), p.432-441

2023

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Graphane versus graphene: a computational investigation of the interaction of nucleobases, aminoacids, heterocycles, small molecules (CO2, H2O, NH3, CH4, H2), metal ions and onium ions

Physical chemistry chemical physics : PCCP, 2015-01, Vol.17 (45), p.30260-30269

2015

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Deciphering the Dynamics of Non-Covalent Interactions Affecting Thermal Stability of a Protein: Molecular Dynamics Study on Point Mutant of Thermus thermophilus Isopropylmalate Dehydrogenase

PloS one, 2015-12, Vol.10 (12), p.e0144294-e0144294

2015

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A perspective on the nature of cation-π interactions

Journal of chemical sciences (Bangalore, India), 2021-12, Vol.133 (4), Article 97

2021

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Artificial intelligence in virtual screening: Models versus experiments

Drug discovery today, 2022-07, Vol.27 (7), p.1913-1923

2022

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Chemoinformatics and Machine Learning Approaches for Identifying Antiviral Compounds

Molecular informatics, 2022-04, Vol.41 (4), p.e2100190-n/a

2022

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CLC-Pred: A freely available web-service for in silico prediction of human cell line cytotoxicity for drug-like compounds

PloS one, 2018-01, Vol.13 (1), p.e0191838-e0191838

2018

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Where to bind in buckybowls? The dilemma of a metal ion

Physical chemistry chemical physics : PCCP, 2012-01, Vol.14 (9), p.3057-3065

2012

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Controlled Ni doping on a g-C3N4/CuWO4 photocatalyst for improved hydrogen evolution

Physical chemistry chemical physics : PCCP, 2023-08, Vol.25 (34), p.23033-23046

2023

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Polypharmacology guided drug repositioning approach for SARS-CoV2

PloS one, 2023-08, Vol.18 (8), p.e0289890-e0289890

2023

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Buckybowls as adsorbents for CO2, CH4, and C2H2: Binding and structural insights from computational study

Journal of computational chemistry, 2016-01, Vol.37 (3), p.366-377

2016

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Analyzing the cation-aromatic interactions in proteins: Cation-aromatic database V2.0

Proteins, structure, function, and bioinformatics, 2024-02, Vol.92 (2), p.179-191

2024

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Assessing machine learning approaches for predicting failures of investigational drug candidates during clinical trials

Computers in biology and medicine, 2023-02, Vol.153, p.106494, Article 106494

2023

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Structures and energetics of complexation of metal ions with ammonia, water, and benzene: A computational study

Journal of computational chemistry, 2016-04, Vol.37 (11), p.992-1004

2016

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The Preventive and Therapeutic Potential of the Flavonoids in Liver Cirrhosis: Current and Future Perspectives

Chemistry & biodiversity, 2023-02, Vol.20 (2), p.e202201029-n/a

2023

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Exploring the size dependence of cyclic and acyclic π-systems on cation-π binding

Physical chemistry chemical physics : PCCP, 2008-01, Vol.10 (4), p.582-590

2008

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Virtual high throughput screening in new lead identification

Combinatorial chemistry & high throughput screening, 2011-12, Vol.14 (10), p.840

2011

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Impact of the Chirality and Curvature of Carbon Nanostructures on Their Interaction with Aromatics and Amino Acids

Chemphyschem, 2013-08, Vol.14 (11), p.2570-2578

2013

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Specificity rendering 'hot-spots' for aurora kinase inhibitor design: the role of non-covalent interactions and conformational transitions

PloS one, 2014-12, Vol.9 (12), p.e113773

2014

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Machine learning based dynamic consensus model for predicting blood-brain barrier permeability

Computers in biology and medicine, 2023-06, Vol.160, p.106984-106984, Article 106984

2023

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Dipeptidyl peptidase IV inhibitors: a new paradigm in type 2 diabetes treatment

Current drug targets, 2014-06, Vol.15 (6), p.600

2014

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Towards developing a criterion to characterize non-covalent bonds: a quantum mechanical study

Cooperative or Anticooperative: How Noncovalent Interactions Influence Each Other

Molecular Dynamics Investigation on a Series of HIV Protease Inhibitors: Assessing the Performance of MM-PBSA and MM-GBSA Approaches

Application of Membranes in the Petroleum Industry

Binding propensity and selectivity of cationic, anionic, and neutral guests with model hydrophobic hosts: A first principles study

Graphane versus graphene: a computational investigation of the interaction of nucleobases, aminoacids, heterocycles, small molecules (CO2, H2O, NH3, CH4, H2), metal ions and onium ions

Deciphering the Dynamics of Non-Covalent Interactions Affecting Thermal Stability of a Protein: Molecular Dynamics Study on Point Mutant of Thermus thermophilus Isopropylmalate Dehydrogenase

A perspective on the nature of cation-π interactions

Artificial intelligence in virtual screening: Models versus experiments

Chemoinformatics and Machine Learning Approaches for Identifying Antiviral Compounds

CLC-Pred: A freely available web-service for in silico prediction of human cell line cytotoxicity for drug-like compounds

Where to bind in buckybowls? The dilemma of a metal ion

Controlled Ni doping on a g-C3N4/CuWO4 photocatalyst for improved hydrogen evolution

Polypharmacology guided drug repositioning approach for SARS-CoV2

Buckybowls as adsorbents for CO2, CH4, and C2H2: Binding and structural insights from computational study

Analyzing the cation-aromatic interactions in proteins: Cation-aromatic database V2.0

Assessing machine learning approaches for predicting failures of investigational drug candidates during clinical trials

Structures and energetics of complexation of metal ions with ammonia, water, and benzene: A computational study

The Preventive and Therapeutic Potential of the Flavonoids in Liver Cirrhosis: Current and Future Perspectives

Exploring the size dependence of cyclic and acyclic π-systems on cation-π binding

Virtual high throughput screening in new lead identification

Impact of the Chirality and Curvature of Carbon Nanostructures on Their Interaction with Aromatics and Amino Acids

Specificity rendering 'hot-spots' for aurora kinase inhibitor design: the role of non-covalent interactions and conformational transitions

Machine learning based dynamic consensus model for predicting blood-brain barrier permeability

Dipeptidyl peptidase IV inhibitors: a new paradigm in type 2 diabetes treatment

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