[PDF][PDF] A brief review on importance of DFT in drug design
Abstract Density Functional Theory (DFT) is progressively becoming vital for the drug
designing process. Since past few years DFT has appeared as a Quantum Mechanical (QM) …
designing process. Since past few years DFT has appeared as a Quantum Mechanical (QM) …
Mechanism of Brønsted acid-catalyzed conversion of carbohydrates
A comprehensive DFT study of acid-catalyzed glucose and fructose reactions in water
covering more than 100 potential reaction paths is performed with the aim to identify the …
covering more than 100 potential reaction paths is performed with the aim to identify the …
Microwave spectroscopy of biomolecular building blocks
JL Alonso, JC López - Gas-Phase IR Spectroscopy and Structure of …, 2015 - Springer
Microwave spectroscopy, considered as the most definitive gas phase structural probe, is
able to distinguish between different conformational structures of a molecule, because they …
able to distinguish between different conformational structures of a molecule, because they …
Mechanism and Origins of Selectivity in the Supramolecular [Ga4L6]12–-Catalyzed Aza-Prins Reaction: The Mechanistic Studies
The mechanism, reactivity, and selectivity of the aza-Prins reaction in both the bulk solution
and under [Ga4L6] 12-(L= N, N-bis (2, 3-dihydroxybenzoyl)-1, 5-diaminonaphthalene) …
and under [Ga4L6] 12-(L= N, N-bis (2, 3-dihydroxybenzoyl)-1, 5-diaminonaphthalene) …
The conformational behaviour of free D-glucose—at last
The conformational behaviour of isolated D-glucose has been revealed in this work using
Fourier transform microwave spectroscopy coupled with laser ablation of crystalline α-and β …
Fourier transform microwave spectroscopy coupled with laser ablation of crystalline α-and β …
(α-Monofluoroalkyl) phosphonates: a class of isoacidic and “tunable” mimics of biological phosphates
DB Berkowitz, M Bose - Journal of Fluorine Chemistry, 2001 - Elsevier
In the early 1980s, Blackburn and McKenna suggested that α-fluorination might lead to
phosphonates that better mimic natural phosphates. Although α-monofluorination produces …
phosphonates that better mimic natural phosphates. Although α-monofluorination produces …
Toward a physical interpretation of substituent effects: the case of fluorine and trifluoromethyl groups
The application of ab initio and DFT computational methods at six different levels of theory
(MP2/cc-pVDZ, MP2/aug-cc-pVTZ, B3LYP/cc-pVDZ, B3LYP/aug-cc-pVTZ, M06/cc-pVDZ …
(MP2/cc-pVDZ, MP2/aug-cc-pVTZ, B3LYP/cc-pVDZ, B3LYP/aug-cc-pVTZ, M06/cc-pVDZ …
Polarizable empirical force field for hexopyranose monosaccharides based on the classical drude oscillator
DS Patel, X He, AD MacKerell Jr - The Journal of Physical …, 2015 - ACS Publications
A polarizable empirical force field based on the classical Drude oscillator is presented for
the hexopyranose form of selected monosaccharides. Parameter optimization targeted …
the hexopyranose form of selected monosaccharides. Parameter optimization targeted …
Weak Hydrogen Bridges: A Systematic Theoretical Study on the Nature and Strength of C H⋅⋅⋅ F C Interactions
I Hyla‐Kryspin, G Haufe… - Chemistry–A European …, 2004 - Wiley Online Library
We present a comparative study on the nature and strength of weak hydrogen bonding
between the C (sp3) H, C (sp2) H, and C (sp) H donor bonds and F C (sp3) acceptors …
between the C (sp3) H, C (sp2) H, and C (sp) H donor bonds and F C (sp3) acceptors …
Conformational properties of α-or β-(1→ 6)-linked oligosaccharides: Hamiltonian replica exchange MD simulations and NMR experiments
DS Patel, R Pendrill, SS Mallajosyula… - The Journal of …, 2014 - ACS Publications
Conformational sampling for a set of 10 α-or β-(1→ 6)-linked oligosaccharides has been
studied using explicit solvent Hamiltonian replica exchange (HREX) simulations and NMR …
studied using explicit solvent Hamiltonian replica exchange (HREX) simulations and NMR …