Computational evaluation on molecular stability, reactivity, and drug potential of frovatriptan from DFT and molecular docking approach

SwissTargetPrediction: updated data and new features for efficient prediction of protein targets of small molecules

(2019) Antoine Daina et al.   NUCLEIC ACIDS RESEARCH

Quantum computational, spectroscopic investigations on 6-aminobenzimidazole by DFT/TD-DFT with different solvents and molecular docking studies

(2019) Shaik Jaheer Basha et al.   JOURNAL OF MOLECULAR LIQUIDS

A combined experimental (IR, Raman and UV–Vis) and quantum chemical study of canadine

(2018) Bhawani Datt Joshi et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Computational study of effect of solvents on vibrational spectra of coumarin 500

(2018) Randhir Singh et al.   Computational and Theoretical Chemistry

Development and Optimization by Quality by Design Strategies of Frovatriptan Orally Disintegrating Tablets for Migraine Management

(2018) Natascia Mennini et al.   Current Drug Delivery

Spectroscopic, quantum chemical calculation and molecular docking of dipfluzine

(2016) Karnica Srivastava et al.   JOURNAL OF MOLECULAR STRUCTURE

Combined spectroscopic and quantum chemical studies of ezetimibe

(2016) Preeti Prajapati et al.   JOURNAL OF MOLECULAR STRUCTURE

Benchmarking DFT and semi-empirical methods for a reliable and cost-efficient computational screening of benzofulvene derivatives as donor materials for small-molecule organic solar cells

(2016) Sara Tortorella et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Molecular structure, spectral analysis and hydrogen bonding analysis of ampicillin trihydrate: a combined DFT and AIM approach

(2015) Eram Khan et al.   NEW JOURNAL OF CHEMISTRY

Molecular conformational analysis, vibrational spectra, NBO, NLO analysis and molecular docking study of bis[(E)-anthranyl-9-acrylic]anhydride based on density functional theory calculations

(2015) Y. Sheena Mary et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Experimental and theoretical studies on IR, Raman, and UV–Vis spectra of quinoline-7-carboxaldehyde

(2015) M. Kumru et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Quantum chemical calculations of conformation, vibrational spectroscopic, electronic, NBO and thermodynamic properties of 2,2-dichloro-N-(2,3-dichlorophenyl) acetamide and 2,2-dichloro-N-(2,3-dichlorophenyl) acetamide

(2014) Neetu Choudhary et al.   Computational and Theoretical Chemistry

A computational study on conformational geometries, chemical reactivity and inhibitor property of an alkaloid bicuculline with γ-aminobutyric acid (GABA) by DFT

(2012) Anubha Srivastava et al.   Computational and Theoretical Chemistry

Vibrational spectra and structural studies of nonlinear optical crystal ammonium D, L-tartrate: a density functional theoretical approach

(2010) S. Vidya et al.   JOURNAL OF RAMAN SPECTROSCOPY

The RCSB Protein Data Bank: redesigned web site and web services

(2010) P. W. Rose et al.   NUCLEIC ACIDS RESEARCH

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS