Synthesis, spectroscopic characterization, molecular docking studies and DFT calculation of novel Mannich base 1-((4-ethylpiperazin-1-yl)(2-hydroxyphenyl)methyl)naphthalen-2-ol

Standard state free energies, not pKas, are ideal for describing small molecule protonation and tautomeric states

(2020) M. R. Gunner et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

NCIPLOT4: fast, robust and quantitative analysis of noncovalent interactions

(2020) Roberto Álvarez Boto et al.   Journal of Chemical Theory and Computation

Experimental and Quantum Chemical Computational Analysis of Novel N4,N4′-Dimethyl-[1,1′-Biphenyl]-3,3′,4,4′-Tetraamine

(2020) Arunachalam Prabakaran et al.   POLYCYCLIC AROMATIC COMPOUNDS

Synthesis, Molecular structure, Spectral Characterization, Molecular docking and biological activities of (E)-N-(2-methoxy benzylidene) anthracene-2-amine and Co(II), Cu(II) and Zn(II) complexes

(2020) P. Aravindan et al.   JOURNAL OF MOLECULAR STRUCTURE

Reactivity and Synthetic Applications of Multicomponent Petasis Reactions

(2019) Peng Wu et al.   CHEMICAL REVIEWS

Molecular dynamic simulations, ALIE surface, Fukui functions geometrical, molecular docking and vibrational spectra studies of tetra chloro p and m -xylene

(2018) G. Venkatesh et al.   JOURNAL OF MOLECULAR STRUCTURE

Synthesis, characterization and computational studies of semicarbazide derivative

(2018) M. Muthukkumar et al.   JOURNAL OF MOLECULAR LIQUIDS

Structure of the D2 dopamine receptor bound to the atypical antipsychotic drug risperidone

(2018) Sheng Wang et al.   NATURE

Synthesis, growth, physicochemical properties and DFT calculations of 2-naphthol substituted Mannich base 1-(morpholino(phenyl) methyl) naphthalen-2-ol: A non linear optical single crystal

(2017) A. Dennis Raj et al.   JOURNAL OF MOLECULAR STRUCTURE

Structural, electronic and optical properties of 2,5-dichloro-p-xylene: experimental and theoretical calculations using DFT method

(2017) G. Venkatesh et al.   RSC Advances

What is NBO analysis and how is it useful?

(2016) F. Weinhold et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Molecular structure, vibrational spectral assignments (FT-IR and FT-RAMAN), NMR, NBO, HOMO-LUMO and NLO properties of O-methoxybenzaldehyde based on DFT calculations

(2016) P. Vennila et al.   JOURNAL OF MOLECULAR STRUCTURE

Crystal structures of the M1 and M4 muscarinic acetylcholine receptors

(2016) David M. Thal et al.   NATURE

Mannich bases in medicinal chemistry and drug design

(2015) Gheorghe Roman   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

A new method for calculation of molecular hardness: A theoretical study

(2015) Savaş Kaya et al.   Computational and Theoretical Chemistry

Dopamine signaling in food addiction: role of dopamine D2 receptors

(2014) Ja-Hyun Baik   BMB Reports

Flavonoids with M1 Muscarinic Acetylcholine Receptor Binding Activity

(2014) Meyyammai Swaminathan et al.   MOLECULES

The Role of Protonation States in Ligand-Receptor Recognition and Binding

(2013) Marharyta Petukh et al.   CURRENT PHARMACEUTICAL DESIGN

Syntheses, transformations and applications of aminonaphthol derivatives prepared via modified Mannich reactions

(2012) István Szatmári et al.   TETRAHEDRON

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Syntheses, spectral, crystallographic, antimicrobial, and antioxidant studies of few Mannich bases

(2011) D. Tamilvendan et al.   MEDICINAL CHEMISTRY RESEARCH

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

pKa based protonation states and microspecies for protein–ligand docking

(2010) Tim ten Brink et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Revealing Noncovalent Interactions

(2010) Erin R. Johnson et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

(2009) Garrett M. Morris et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Relation between bond order and delocalization index of QTAIM

(2008) Caio L. Firme et al.   CHEMICAL PHYSICS LETTERS

Protonation free energy levels in complex molecular systems

(2007) Jan M. Antosiewicz   BIOPOLYMERS