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List of works by Nawee Kungwan

A 3D-RISM/RISM study of the oseltamivir binding efficiency with the wild-type and resistance-associated mutant forms of the viral influenza B neuraminidase.

scientific article published on 5 June 2015

A DFT study of the unusual substrate-assisted mechanism of Serratia marcescens chitinase B reveals the role of solvent and mutational effect on catalysis

scientific article published on 16 December 2014

A Solid-State Luminescent Cd(II) Supramolecular Coordination Framework Based on Mixed Luminophores as a Sensor for Discriminatively Selective Detection of Amine Vapors

scientific article published on 21 April 2020

Binding mode and free energy prediction of fisetin/β-cyclodextrin inclusion complexes

scientific article

Binding specificity of polypeptide substrates in NS2B/NS3pro serine protease of dengue virus type 2: A molecular dynamics Study

scientific article published on 22 May 2015

Cavity Closure of 2-Hydroxypropyl-β-Cyclodextrin: Replica Exchange Molecular Dynamics Simulations

scientific article published on 16 January 2019

Combustion modeling and kinetic rate calculations for a stoichiometric cyclohexane flame. 1. Major reaction pathways.

scientific article published on 23 February 2007

Comparison of Implicit and Explicit Solvation Models for Iota-Cyclodextrin Conformation Analysis from Replica Exchange Molecular Dynamics.

scientific article published on 8 March 2017

Complete reaction mechanisms of mercury oxidation on halogenated activated carbon.

scientific article published on 16 February 2016

Conformation study of ɛ-cyclodextrin: Replica exchange molecular dynamics simulations

scientific article published on 13 October 2015

Effect of D168V mutation in NS3/4A HCV protease on susceptibilities of faldaprevir and danoprevir

scientific article published on 12 October 2016

Excited-state intermolecular proton transfer reactions of 7-azaindole(MeOH)(n) (n = 1-3) clusters in the gas phase: on-the-fly dynamics simulation

scientific article published on 11 November 2011

Formation of Excimers in Isoquinolinyl Pyrazolate Pt(II) Complexes: Role of Cooperativity Effects

scientific article published on 08 December 2020

How strong is the edge effect in the adsorption of anticancer drugs on a graphene cluster?

scientific article published on 18 March 2016

Kinetics of the hydrogen abstraction *CH3 + alkane --> CH4 + alkyl reaction class: an application of the reaction class transition state theory

scientific article published on 01 September 2005

LC-BLYP Calculations of the Structures and Photophysical Properties of [1,3]Thiazolo[4,5-b]pyrazine Derivatives in Cyclohexane and Methanol

scientific article published on 09 December 2019

Manipulation of Amorphous-to-Crystalline Transformation: Towards the Construction of Covalent Organic Framework Hybrid Microspheres with NIR Photothermal Conversion Ability

scientific article published on 6 October 2016

Modification of D-A-π-A configuration toward a high-performance triphenylamine-based sensitizer for dye-sensitized solar cells: a theoretical investigation.

scientific article published in October 2014

Modulation of π-spacer of carbazole-carbazole based organic dyes toward high efficient dye-sensitized solar cells

scientific article published on 12 November 2016

Molecular Dynamics Simulation Reveals the Selective Binding of Human Leukocyte Antigen Alleles Associated with Behçet's Disease

scientific article published on 2 September 2015

Protein-protein interactions between SWCNT/chitosan/EGF and EGF receptor: a model of drug delivery system.

scientific article published on 6 January 2016

Rapid activity prediction of HIV-1 integrase inhibitors: harnessing docking energetic components for empirical scoring by chemometric and artificial neural network approaches

scientific article published on 17 June 2016

Removal of H2S to produce hydrogen in the presence of CO on a transition metal-doped ZSM-12 catalyst: a DFT mechanistic study

scientific article published on 27 August 2020

Role of R292K mutation in influenza H7N9 neuraminidase toward oseltamivir susceptibility: MD and MM/PB(GB)SA study

scientific article published on 6 October 2016

Solvent Dependence of Double Proton Transfer in the Formic Acid-Formamidine Complex: Path Integral Molecular Dynamics Investigation.

scientific article

Stepwise double excited-state proton transfer is not possible in 7-azaindole dimer.

scientific article

Susceptibility of inhibitors against 3C protease of coxsackievirus A16 and enterovirus A71 causing hand, foot and mouth disease: A molecular dynamics study

scientific article published on 20 September 2016

TD-DFT Study of Absorption and Emission Spectra of 2-(2'-Aminophenyl)benzothiazole Derivatives in Water.

scientific article published on 9 January 2017

The effect of conjugated spacer on novel carbazole derivatives for dye-sensitized solar cells: density functional theory/time-dependent density functional theory study

scientific article published on 16 April 2012

The effect of hydrogen bonding on the excited-state proton transfer in 2-(2'-hydroxyphenyl)benzothiazole: a TDDFT molecular dynamics study

scientific article published on 12 April 2012

Theoretical Insights on Solvent Control of Intramolecular and Intermolecular Proton Transfer of 2-(2'-Hydroxyphenyl)benzimidazole.

scientific article

Theoretical Investigation on the Electronic and Optical Properties of Poly(fluorenevinylene) Derivatives as Light-Emitting Materials

Theoretical Prediction and Analysis of the UV/Visible Absorption and Emission Spectra of Chiral Carbon Nanorings

scientific article published on 10 September 2018

Theoretical investigation of novel carbazole-fluorene based D-π-A conjugated organic dyes as dye-sensitizer in dye-sensitized solar cells (DSCs)

scientific article published on 01 February 2011

Theoretical investigation of the charge-transfer properties in different meso-linked zinc porphyrins for highly efficient dye-sensitized solar cells.

scientific article published in June 2014

Theoretical investigation on the mechanism and kinetics of the ring-opening polymerization of ε-caprolactone initiated by tin(II) alkoxides

scientific article

Theoretical rationalization for reduced charge recombination in bulky carbazole-based sensitizers in solar cells.

scientific article published on 13 February 2017

Theoretical study on the mechanism and kinetics of ring-opening polymerization of cyclic esters initiated by tin(II) n-butoxide

article

Tin (IV) alkoxide initiator design for poly (d-lactide) synthesis using DFT calculations

Tunable fluorescence of Imidazo[1,2‐a]pyridine derivatives with additional proton transfer sites Harnessing excited-state intramolecular double proton transfer: Theoretical insight

scientific article published in 2022