4.4 Article

Ammonia quantum tunneling in cold rare-gas He and Ar clusters and factorial design approach for methodology evaluation

Related references

Note: Only part of the references are listed.
Article Medicine, Research & Experimental

In vitro and in silico analysis of galanthine from Zephyranthes carinata as an inhibitor of acetylcholinesterase

Karina Sierra et al.

Summary: This study isolated and described the alkaloids of Zephyranthes carinata Herb., finding galanthine as the main component with significant inhibitory activity against acetylcholinesterase. Molecular dynamics analysis revealed that galanthine interacts with the peripheral anionic binding site of the enzyme, preventing the entrance and exit of molecules from the active site. This research provides important information for the search of new cholinesterase inhibitors by identifying unknown bio-interactions between bioactive compounds and biological targets.

BIOMEDICINE & PHARMACOTHERAPY (2022)

Article Chemistry, Physical

Toxic potential of Poly-hexamethylene biguanide hydrochloride (PHMB): A DFT, AIM and NCI analysis study with solvent effects

Sibel Celik et al.

Summary: In this study, the characterization of the toxic material PHMB in different solvent environments was conducted using UV-Visible and infrared spectroscopy. The molecular interactions between solvent molecules and PHMB were found to be mediated by hydrogen bonds. Weak hydrogen bonds were observed through NBO analysis, supporting the intermolecular interactions. Furthermore, the endocrine disrupting potential of PHMB was investigated using VirtualToxLab technology.

COMPUTATIONAL AND THEORETICAL CHEMISTRY (2022)

Article Chemistry, Medicinal

Finding reliable methodology for optical rotation and correct predictions of (s)-methyloxirane and 1R,5R)-β-pinene

Gabriel de Albuquerque Barros et al.

Summary: This study evaluates the accuracy of different DFT functionals and basis sets in predicting optical rotation of 42 rigid organic molecules. The results show that the combination of CAM-B3LYP and omega B97X-D with augcc-pVTZ can accurately reproduce experimental values and perform well in AC prediction.

CHIRALITY (2022)

Article Chemistry, Physical

NCI: looking at solute/solvent interactions

R. Chaudret et al.

Summary: The paper focuses on analyzing solute-solvent interactions using the averaged-NCI index, which distinguishes between different types of hydrogen bonds and characterizes differences in strength between different compounds. This statistical analysis is expected to be useful in deriving microscopic parameters for solute/solvent interactions.

ELECTRONIC STRUCTURE (2021)

Review Chemistry, Multidisciplinary

NCIPLOTand the analysis of noncovalent interactions using the reduced density gradient

Ruben Laplaza et al.

Summary: Noncovalent interactions are crucial but challenging to accurately treat. The NCI index has been successfully used to identify, analyze, and understand these interactions across various systems, showcasing advancements in their fast and intuitive identification in real space.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2021)

Article Chemistry, Physical

Synthetic fentanyls evaluation and characterization by infrared spectroscopy employing in silico methods

Luiz F. C. Sinhorini et al.

Summary: Non-pharmaceutical fentanyls (NPFs) are synthetic substances analogous to fentanyl that have not been approved for medical use. Their clandestine synthesis involves chemical modification of an existing drug, which may cause unpredictable pharmacological effects. In silico methods have become an alternative to study these systems, providing valuable information about illegal substances and proving helpful in predicting the spectroscopic properties of new fentanyl analogous drugs.

COMPUTATIONAL AND THEORETICAL CHEMISTRY (2021)

Article Biochemistry & Molecular Biology

Potential activity of Linezolid against SARS-CoV-2 using electronic and molecular docking study

Nelson H. Morgon et al.

Summary: The study investigated the interaction between (R and S)-Linezolid and the SARS-CoV-2 spike protein, and found that only (S)-Linezolid had a stable binding energy, indicating potential biological activity.

JOURNAL OF MOLECULAR MODELING (2021)

Article Chemistry, Physical

Exactly solvable double-well potential in Schrodinger equation for inversion mode of phosphine molecule

A. E. Sitnitsky

Summary: This study focuses on the inversion spectrum of PH3 molecule using the Schrodinger equation with position dependent mass, showing that the SE is solvable and providing predictions for energy splitting values. Analysis of experimental data and reliable values from previous studies help validate the findings and provide new insights into the behavior of the molecule.

COMPUTATIONAL AND THEORETICAL CHEMISTRY (2021)

Article Chemistry, Multidisciplinary

Design of Experiments as a Method to Optimize Dynamic Disulfide Assemblies: Cages and Functionalizable Macrocycles

Trevor A. Shear et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2020)

Article Multidisciplinary Sciences

Strong inverse kinetic isotope effect observed in ammonia charge exchange reactions

L. S. Petralia et al.

NATURE COMMUNICATIONS (2020)

Article Chemistry, Physical

NCIPLOT4: Fast, Robust, and Quantitative Analysis of Noncovalent Interactions

Roberto A. Boto et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)

Article Physics, Atomic, Molecular & Chemical

Calculation of IR absorption intensities for hydrogen bond from exactly solvable Schrodinger equation

A. E. Sitnitsky

JOURNAL OF MOLECULAR SPECTROSCOPY (2020)

Article Chemistry, Physical

W2SDD theory for computational thermochemistry: study of the addition of hydrogen halide to propene

Caio M. Porto et al.

THEORETICAL CHEMISTRY ACCOUNTS (2020)

Article Chemistry, Physical

Analytical approach for the tunneling process in double well potentials using IRC calculations

Caio M. Porto et al.

COMPUTATIONAL AND THEORETICAL CHEMISTRY (2020)

Article Chemistry, Physical

Analytic treatment of IR-spectroscopy data for double well potential

A. E. Sitnitsky

COMPUTATIONAL AND THEORETICAL CHEMISTRY (2019)

Review Engineering, Chemical

Statistical Design of Experiments for Screening and Optimization

Robert Lee

CHEMIE INGENIEUR TECHNIK (2019)

Article Chemistry, Multidisciplinary

The Change in the Nature of the Chemical Bond through Hydrogen Tunneling Process in BN-Ethylamine

Alejandro Lopez-Castillo et al.

CHEMISTRYSELECT (2019)

Article Chemistry, Physical

Effect of ammonia-water complex on decomposition of carbonic acid in troposphere: A quantum chemical investigation

Subhasish Mallick et al.

COMPUTATIONAL AND THEORETICAL CHEMISTRY (2018)

Article Chemistry, Physical

Analytic calculation of ground state splitting in symmetric double well potential

A. E. Sitnitsky

COMPUTATIONAL AND THEORETICAL CHEMISTRY (2018)

Article Chemistry, Physical

Ammonia and phosphine complexes with proton donors. Hydrogen bonding from the backside of the N(P) lone pair

Alexander N. Isaev

COMPUTATIONAL AND THEORETICAL CHEMISTRY (2018)

Article Chemistry, Analytical

Analytic description of inversion vibrational mode for ammonia molecule

A. E. Sitnitsky

VIBRATIONAL SPECTROSCOPY (2017)

Article Chemistry, Multidisciplinary

Error Assessment of Computational Models in Chemistry

Gregor N. Simm et al.

CHIMIA (2017)

Review Computer Science, Interdisciplinary Applications

Design of computer experiments: A review

Sushant S. Garud et al.

COMPUTERS & CHEMICAL ENGINEERING (2017)

Review Chemistry, Medicinal

Design of experiments (DoE) in pharmaceutical development

Stavros N. Politis et al.

DRUG DEVELOPMENT AND INDUSTRIAL PHARMACY (2017)

Article Chemistry, Physical

Exactly solvable Schrodinger equation with double-well potential for hydrogen bond

A. E. Sitnitsky

CHEMICAL PHYSICS LETTERS (2017)

Review Biochemistry & Molecular Biology

Hydrogen Tunneling Links Protein Dynamics to Enzyme Catalysis

Judith P. Klinman et al.

ANNUAL REVIEW OF BIOCHEMISTRY, VOL 82 (2013)

Article Chemistry, Physical

Stereomutation in vibrationally excited NHD2

Fabien Gatti et al.

COMPUTATIONAL AND THEORETICAL CHEMISTRY (2012)

Article Chemistry, Physical

The Prediction of Amino Proton Chemical Shifts Using Optimally Selected Wave Function

Hoora Shaghaghi et al.

CONCEPTS IN MAGNETIC RESONANCE PART A (2011)

Article Chemistry, Multidisciplinary

A Theoretical Study of the Inversion and Rotation Barriers in Methyl-Substituted Amines

Junior Nascimento et al.

JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY (2011)

Article Chemistry, Inorganic & Nuclear

PREDICTION OF P-31-NMR CHEMICAL SHIFTS USING EMPIRICAL MODELS WITH MODEST METHODS AND OPTIMALLY SELECTED BASIS SETS

Mohsen Tafazzoli et al.

PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS (2011)

Article Chemistry, Physical

Levels of theory modifications and their effects on 1JCH SSCCs calculations: A factorial design analysis

Wagner E. Richter et al.

COMPUTATIONAL AND THEORETICAL CHEMISTRY (2011)

Article Chemistry, Inorganic & Nuclear

A survey of wave function effects on theoretical calculation of gas phase F-19 NMR chemical shifts using factorial design

H. Shaghaghi et al.

JOURNAL OF FLUORINE CHEMISTRY (2010)

Review Engineering, Environmental

Photocatalytic degradation using design of experiments: A review and example of the Congo red degradation

Vasilios A. Sakkas et al.

JOURNAL OF HAZARDOUS MATERIALS (2010)

Article Chemistry, Multidisciplinary

Diffuse functions in natural bond orbital analysis

Lionel Goodman et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2007)

Article Chemistry, Multidisciplinary

Equilibrium inversion barrier of NH3 from extrapolated coupled-cluster pair energies

W Klopper et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2001)

Article Chemistry, Physical

Vibrational spectra of ammonia clusters from n=3 to 18

TA Beu et al.

JOURNAL OF CHEMICAL PHYSICS (2001)

Article Multidisciplinary Sciences

Dynamically controlled protein tunneling paths in photosynthetic reaction centers

IA Balabin et al.

SCIENCE (2000)