Synthesis, Characterization and Computational Analysis of Thiophene-2,5-Diylbis((3-Mesityl-3-Methylcyclobutyl)Methanone)

Computational Analysis of Molnupiravir

(2022) Artem V. Sharov et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

New Heterocyclic Compound as Carbon Steel Corrosion Inhibitor in 1 M H2SO4, High Efficiency at Low Concentration: Experimental and Theoretical Studies

(2022) Mahmood A. Albo Hay Allah et al.   JOURNAL OF ADHESION SCIENCE AND TECHNOLOGY

A readily available structural analogue of integrastatins A and B: Insight into the crystal structure, Hirshfeld surface analysis and computational study

(2022) Larisa E. Alkhimova et al.   TETRAHEDRON

Quantum computational, spectroscopic investigations on N-(2-((2-chloro-4,5-dicyanophenyl)amino)ethyl)-4-methylbenzenesulfonamide by DFT/TD-DFT with different solvents, molecular docking and drug-likeness researches

(2022) Necmi Dege et al.   COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS

Drug-loaded biomaterials for orthopedic applications: A review

(2022) Divyanshu Aggarwal et al.   JOURNAL OF CONTROLLED RELEASE

Ambroxol: Insight into the Crystal Structure, Hirshfeld Surface Analysis and Computational Study

(2022) Larisa E. Alkhimova et al.   POLYCYCLIC AROMATIC COMPOUNDS

Potential drug targets of SARS-CoV-2: From genomics to therapeutics

(2021) Anas Shamsi et al.   INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES

Stability and reactivity study of bio-molecules brucine and colchicine towards electrophile and nucleophile attacks: Insight from DFT and MD Simulations

(2021) Y.Sheena Mary et al.   JOURNAL OF MOLECULAR LIQUIDS

A chiral (1R,2R)-N,N′-bis-(salicylidene)-1,2-diphenyl-1,2-ethanediamine Schiff base dye: synthesis, crystal structure, Hirshfeld surface analysis, computational study, photophysical properties and in silico antifungal activity

(2021) Alexey A. Shiryaev et al.   Journal of the Iranian Chemical Society

Molecular modeling of organic corrosion inhibitors: calculations, pitfalls, and conceptualization of molecule–surface bonding

(2021) Anton Kokalj   CORROSION SCIENCE

AutoDock Vina 1.2.0: New Docking Methods, Expanded Force Field, and Python Bindings

(2021) Jerome Eberhardt et al.   Journal of Chemical Information and Modeling

Favipiravir: insight into the crystal structure, Hirshfeld surface analysis and computational study

(2021) Maria G. Babashkina et al.   Journal of the Iranian Chemical Society

α-Aminophosphonates 4-XC6H4–NH–CH(4-BrC6H4)–P(O)(OiPr)2 (X = H, Br, MeO): Crystal structures, Hirshfeld surface analysis, computational studies and in silico molecular docking with the SARS-CoV-2 proteins

(2021) Larisa E. Alkhimova et al.   TETRAHEDRON

Crucial Mutations of Spike Protein on SARS-CoV-2 Evolved to Variant Strains Escaping Neutralization of Convalescent Plasmas and RBD-Specific Monoclonal Antibodies

(2021) Chengchao Ding et al.   Frontiers in Immunology

New thiophene-derived α-aminophosphonic acids: Synthesis under microwave irradiations, antioxidant and antifungal activities, DFT investigations and SARS-CoV-2 main protease inhibition

(2021) Hamida Tlidjane et al.   JOURNAL OF MOLECULAR STRUCTURE

Naphthalene-based bis-N-salicylidene aniline dyes: Crystal structures, Hirshfeld surface analysis, computational study and molecular docking with the SARS-CoV-2 proteins

(2021) Tatyana M. Burkhanova et al.   Journal of the Iranian Chemical Society

Computational analysis of aspirin

(2021) Larisa E. Alkhimova et al.   JOURNAL OF MOLECULAR STRUCTURE

Corrosion inhibition of carbon steel in 1 M H2SO4 using new Azo Schiff compound: Electrochemical, gravimetric, adsorption, surface and DFT studies

(2020) Ali Ahmed Abdulridha et al.   JOURNAL OF MOLECULAR LIQUIDS

Molecular structural aspects of organic corrosion inhibitors: Experimental and computational insights

(2020) Dheeraj Singh Chauhan et al.   JOURNAL OF MOLECULAR STRUCTURE

RCSB Protein Data Bank: Architectural Advances Towards Integrated Searching and Efficient Access to Macromolecular Structure Data from the PDB Archive

(2020) Yana Rose et al.   JOURNAL OF MOLECULAR BIOLOGY

Role of sulphur-heterocycles in medicinal chemistry: An update

(2019) Shelly Pathania et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Heterocycles in Medicinal Chemistry

(2019) Josef Jampilek   MOLECULES

Exploring the detailed spectroscopic characteristics, chemical and biological activity of two cyanopyrazine-2-carboxamide derivatives using experimental and theoretical tools

(2019) Shargina Beegum et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Experimental and computational analysis of 1-(4-chloro-3-nitrophenyl)-3-(3,4-dichlorophenyl)thiourea

(2019) Anna Bielenica et al.   JOURNAL OF MOLECULAR STRUCTURE

Organic corrosion inhibitors for industrial cleaning of ferrous and non-ferrous metals in acidic solutions: A review

(2018) Madhusudan Goyal et al.   JOURNAL OF MOLECULAR LIQUIDS

A review of inhibitors for the corrosion of transition metals in aqueous acids

(2018) T.J. Harvey et al.   JOURNAL OF MOLECULAR LIQUIDS

ProTox-II: a webserver for the prediction of toxicity of chemicals

(2018) Priyanka Banerjee et al.   NUCLEIC ACIDS RESEARCH

Study on Sulfide Distribution in the Operating Oil of Power Transformers and Its Effect on the Oil Quality

(2018) Haoxi Cong et al.   Applied Sciences-Basel

Spectroscopic (FT–IR, FT–Raman, UV–Vis) analysis, conformational, HOMO-LUMO, NBO and NLO calculations on monomeric and dimeric structures of 4–pyridazinecarboxylic acid by HF and DFT methods

(2017) A. Eşme et al.   JOURNAL OF MOLECULAR STRUCTURE

SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules

(2017) Antoine Daina et al.   Scientific Reports

Electrostatic Control of Isoform Selective Inhibitor Binding in Nitric Oxide Synthase

(2016) Huiying Li et al.   BIOCHEMISTRY

Density functional theory (DFT) as a powerful tool for designing new organic corrosion inhibitors. Part 1: An overview

(2015) I.B. Obot et al.   CORROSION SCIENCE

Heterocyclic Anticancer Compounds: Recent Advances and the Paradigm Shift towards the Use of Nanomedicine’s Tool Box

(2015) Pedro Martins et al.   MOLECULES

Aromaticity in heterocycles: new HOMA index parametrization

(2011) Clarissa P. Frizzo et al.   STRUCTURAL CHEMISTRY

Structure, stability, dipole polarizability and differential polarizability in small gallium arsenide clusters from all-electronab initioand density-functional-theory calculations

(2008) Panaghiotis Karamanis et al.   PHYSICAL REVIEW A

Molecular structure, spectroscopic studies and first-order molecular hyperpolarizabilities of p-amino acetanilide

(2008) Jose P. Abraham et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

cclib: A library for package-independent computational chemistry algorithms

(2007) Noel M. O'boyle et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY