Binding pattern and susceptibility of epigallocatechin gallate against envelope protein homodimer of Zika virus: A molecular dynamics study

by Kowit Hengphasatporn, Nawee Kungwan, Thanyada Rungrotmongkol
Published 2018

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

by Arthitaya Meeprasert, Supot Hannongbua, Nawee Kungwan, Thanyada Rungrotmongkol
Published 2018

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

by Jiraphorn Phanich, Thanyada Rungrotmongkol, Nawee Kungwan, Supot Hannongbua
Published 2018

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

by Chompoonut Rungnim, Thanyada Rungrotmongkol, Nawee Kungwan, Supot Hannongbua
Published 2018

Structure and electronic properties of deformed single-walled carbon nanotubes: quantum calculations

by Somphob Thompho, Oraphan Saengsawang, Thanyada Rungrotmongkol, Nawee Kungwan, Supot Hannongbua
Published 2018

The inclusion complexation of daidzein with β-cyclodextrin and 2,6-dimethyl-β-cyclodextrin: a theoretical and experimental study

by Thanyada Rungrotmongkol, Tipsuda Chakcharoensap, Piamsook Pongsawasdi, Nawee Kungwan, Peter Wolschann
Published 2018

Metadynamics supports molecular dynamics simulation-based binding affinities of eucalyptol and beta-cyclodextrin inclusion complexes

by Bodee Nutho, Nadtanet Nunthaboot, Peter Wolschann, Nawee Kungwan, Thanyada Rungrotmongkol
Published 2018

Screening of hepatitis C NS5B polymerase inhibitors containing benzothiadiazine core: a steered molecular dynamics

by Bodee Nutho, Arthitaya Meeprasert, Methat Chulapa, Nawee Kungwan, Thanyada Rungrotmongkol
Published 2018

Screening of hepatitis C NS5B polymerase inhibitors containing benzothiadiazine core: a steered molecular dynamics

by Bodee Nutho, Arthitaya Meeprasert, Methat Chulapa, Nawee Kungwan, Thanyada Rungrotmongkol
Published 2018

Metadynamics supports molecular dynamics simulation-based binding affinities of eucalyptol and beta-cyclodextrin inclusion complexes

by Bodee Nutho, Nadtanet Nunthaboot, Peter Wolschann, Nawee Kungwan, Thanyada Rungrotmongkol
Published 2018

Low susceptibility of asunaprevir towards R155K and D168A point mutations in HCV NS3/4A protease: A molecular dynamics simulation

by Jirayu Kammarabutr, Panupong Mahalapbutr, Bodee Nutho, Nawee Kungwan, Thanyada Rungrotmongkol
Published 2019

Glycan binding and specificity of viral influenza neuraminidases by classical molecular dynamics and replica exchange molecular dynamics simulations

by Jiraphorn Phanich, Siraphob Threeracheep, Nawee Kungwan, Thanyada Rungrotmongkol, Supot Hannongbua
Published 2018

Molecular Aggregation of Four Modified Xyloglucan Models in Aqueous Solution

by Napat Kongtaworn, Namon Hirun, Vimon Tantishaiyakul, Thanyada Rungrotmongkol, Supaporn Dokmaisrijan
Published 2019

Exploring of paritaprevir and glecaprevir resistance due to A156T mutation of HCV NS3/4A protease: molecular dynamics simulation study

by Thitiya Boonma, Bodee Nutho, Nitchakan Darai, Thanyada Rungrotmongkol, Nadtanet Nunthaboot
Published 2021

Substrate binding mechanism of glycerophosphodiesterase towards organophosphate pesticides

by Nayana Bhat, Bodee Nutho, Alisa Vangnai, Kaito Takahashi, Thanyada Rungrotmongkol
Published 2022

Molecular recognition of naphthoquinone-containing compounds against human DNA topoisomerase IIα ATPase domain: A molecular modeling study

by Panupong Mahalapbutr, Phakawat Chusuth, Nawee Kungwan, Warinthorn Chavasiri, Peter Wolschann, Thanyada Rungrotmongkol
Published 2018

Computational screening of fatty acid synthase inhibitors against thioesterase domain

by Wanwisa Panman, Bodee Nutho, Supakarn Chamni, Supaporn Dokmaisrijan, Nawee Kungwan, Thanyada Rungrotmongkol
Published 2018

Molecular insights into inclusion complexes of mansonone E and H enantiomers with various β-cyclodextrins

by Panupong Mahalapbutr, Bodee Nutho, Peter Wolschann, Warinthorn Chavasiri, Nawee Kungwan, Thanyada Rungrotmongkol
Published 2018

Theoretical investigation of 2-(iminomethyl)phenol in the gas phase as a prototype of ultrafast excited-state intramolecular proton transfer

by Rathawat Daengngern, Chanatkran Prommin, Thanyada Rungrotmongkol, Vinich Promarak, Peter Wolschann, Nawee Kungwan
Published 2018

Molecular recognition of naphthoquinone-containing compounds against human DNA topoisomerase IIα ATPase domain: A molecular modeling study

by Panupong Mahalapbutr, Phakawat Chusuth, Nawee Kungwan, Warinthorn Chavasiri, Peter Wolschann, Thanyada Rungrotmongkol
Published 2018