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51

Binding pattern of the long acting neuraminidase inhibitor laninamivir towards influenza A subtypes H5N1 and pandemic H1N1

Meeprasert, Arthitaya, Khuntawee, Wasinee, Kamlungsua, Kittiwat, Nunthaboot, Nadtanet, Rungrotmongkol, Thanyada, Hannongbua, Supot

Journal:

Journal of Molecular Graphics and Modelling

Year:

2012

Language:

english

File:

PDF, 1.08 MB

english, 2012

52

A water-swap reaction coordinate for the calculation of absolute protein–ligand binding free energies

Woods, Christopher J., Malaisree, Maturos, Hannongbua, Supot, Mulholland, Adrian J.

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.12 MB

english, 2011

53

Rotational flexibility of bridging ligands in paddle–wheel layer–pillar metal–organic frameworks studied by quantum calculations

Oraphan Saengsawang, Viwat Vchirawongkwin, Tawun Remsungnen, Michael Wiebcke, Siegfried Fritzsche, Supot Hannongbua

Journal:

Computational and Theoretical Chemistry

Year:

2012

Language:

english

File:

PDF, 692 KB

english, 2012

54

Insights into Saquinavir Resistance in the G48V HIV-1 Protease: Quantum Calculations and Molecular Dynamic Simulations

Wittayanarakul, Kitiyaporn, Aruksakunwong, Ornjira, Saen-oon, Suwipa, Chantratita, Wasun, Parasuk, Vudhichai, Sompornpisut, Pornthep, Hannongbua, Supot

Journal:

Biophysical Journal

Year:

2005

Language:

english

File:

PDF, 578 KB

english, 2005

55

On the Lower Susceptibility of Oseltamivir to Influenza Neuraminidase Subtype N1 than Those in N2 and N9

Aruksakunwong, Ornjira, Malaisree, Maturos, Decha, Panita, Sompornpisut, Pornthep, Parasuk, Vudhichai, Pianwanit, Somsak, Hannongbua, Supot

Journal:

Biophysical Journal

Year:

2007

Language:

english

File:

PDF, 880 KB

english, 2007

56

Replica exchange molecular dynamics simulation of chitosan for drug delivery system based on carbon nanotube

Rungnim, Chompoonut, Rungrotmongkol, Thanyada, Hannongbua, Supot, Okumura, Hisashi

Journal:

Journal of Molecular Graphics and Modelling

Year:

2013

Language:

english

File:

PDF, 2.34 MB

english, 2013

57

Simulations of Liquid Ammonia Based on the Combined Quantum Mechanical/Molecular Mechanical (QM/MM) Approach

Tongraar, Anan, Kerdcharoen, Teerakiat, Hannongbua, Supot

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 160 KB

english, 2006

58

Effect of Halogen Substitutions on dUMP to Stability of Thymidylate Synthase/dUMP/mTHF Ternary Complex Using Molecular Dynamics Simulation

Kaiyawet, Nopporn, Rungrotmongkol, Thanyada, Hannongbua, Supot

Journal:

Journal of Chemical Information and Modeling

Year:

2013

Language:

english

File:

PDF, 4.26 MB

english, 2013

59

Molecular Dynamic Behavior and Binding Affinity of Flavonoid Analogues to the Cyclin Dependent Kinase 6/cyclin D Complex

Khuntawee, Wasinee, Rungrotmongkol, Thanyada, Hannongbua, Supot

Journal:

Journal of Chemical Information and Modeling

Year:

2012

Language:

english

File:

PDF, 3.40 MB

english, 2012

60

Theoretical studies on the molecular basis of HIV-1RT/NNRTIs interactions

Decha, Panita, Intharathep, Pathumwadee, Udommaneethanakit, Thanyarat, Sompornpisut, Pornthep, Hannongbua, Supot, Wolschann, Peter, Parasuk, Vudhichai

Journal:

Journal of Enzyme Inhibition and Medicinal Chemistry

Year:

2011

Language:

english

File:

PDF, 1.03 MB

english, 2011

61

Molecular dynamics properties of varying amounts of the anticancer drug gemcitabine inside an open-ended single-walled carbon nanotube

Rungnim, Chompoonut, Arsawang, Uthumporn, Rungrotmongkol, Thanyada, Hannongbua, Supot

Journal:

Chemical Physics Letters

Year:

2012

Language:

english

File:

PDF, 746 KB

english, 2012

62

How Many Water Molecules in the Hydration Shell of 18-Crown-6? Monte Carlo Simulations Based on ab Initio-Derived Potential Energy Surface

Krongsuk, Sriprajak, Kerdcharoen, Teerakiat, Hannongbua, Supot

Journal:

Journal of Physical Chemistry B

Year:

2003

Language:

english

File:

PDF, 317 KB

english, 2003

63

Key Binding and Susceptibility of NS3/4A Serine Protease Inhibitors against Hepatitis C Virus

Meeprasert, Arthitaya, Hannongbua, Supot, Rungrotmongkol, Thanyada

Journal:

Journal of Chemical Information and Modeling

Year:

2014

Language:

english

File:

PDF, 6.40 MB

english, 2014

64

Characteristics of the Li n C 60 Complexes for n = 1−6 and 12: An ab Initio Study

Aree, Thammarat, Hannongbua, Supot

Journal:

Journal of Physical Chemistry A

Year:

1997

Language:

english

File:

PDF, 366 KB

english, 1997

65

The Permeation of Methane Molecules through Silicalite-1 Surfaces †

Thompho, Somphob, Chanajaree, Rungroj, Remsungnen, Tawun, Hannongbua, Supot, Bopp, Philippe A., Fritzsche, Siegfried

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.33 MB

english, 2009

66

Structure, Dynamics and Solvation of HIV-1 Protease/Saquinavir Complex in Aqueous Solution and Their Contributions to Drug Resistance: Molecular Dynamic Simulations

Wittayanarakul, Kitiyaporn, Aruksakunwong, Ornjira, Sompornpisut, Pornthep, Sanghiran-Lee, Vannajan, Parasuk, Vudhichai, Pinitglang, Surapong, Hannongbua, Supot

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 310 KB

english, 2005

67

Monte Carlo Simulation of a 1,4,7,10-Tetraazacyclododecane/Lithium Complex in Aqueous Solution

Hannongbua, Supot

Journal:

Inorganic Chemistry

Year:

2003

Language:

english

File:

PDF, 177 KB

english, 2003

68

Formation of Low-Density Water Clusters in the Silicalite-1 Cage: A Molecular Dynamics Study

Bussai, Chuenchit, Fritzsche, Siegfried, Haberlandt, Reinhold, Hannongbua, Supot

Journal:

Journal of Physical Chemistry B

Year:

2003

Language:

english

File:

PDF, 115 KB

english, 2003

69

QM/MM MD Simulations of Iodide Ion (I − ) in Aqueous Solution: A Delicate Balance between Ion−Water and Water−Water H-Bond Interactions

Tongraar, Anan, Hannongbua, Supot, Rode, Bernd Michael

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 493 KB

english, 2010

70

The role of nonadditive effects in the first solvation shell of Na+ and Mg2+ in liquid ammonia: Monte Carlo studies including three-body corrections

Hannongbua, Supot

Journal:

The Journal of Chemical Physics

Year:

1997

Language:

english

File:

PDF, 344 KB

english, 1997

71

Evolution of Human Receptor Binding Affinity of H1N1 Hemagglutinins from 1918 to 2009 Pandemic Influenza A Virus

Nunthaboot, Nadtanet, Rungrotmongkol, Thanyada, Malaisree, Maturos, Kaiyawet, Nopporn, Decha, Panita, Sompornpisut, Pornthep, Poovorawan, Yong, Hannongbua, Supot

Journal:

Journal of Chemical Information and Modeling

Year:

2010

Language:

english

File:

PDF, 3.60 MB

english, 2010

72

Proton Transport through the Influenza A M2 Channel: Three-Dimensional Reference Interaction Site Model Study

Phongphanphanee, Saree, Rungrotmongkol, Thanyada, Yoshida, Norio, Hannongbua, Supot, Hirata, Fumio

Journal:

Journal of the American Chemical Society

Year:

2010

Language:

english

File:

PDF, 3.35 MB

english, 2010

73

Internal Vibrations of the Li(NH 3 ) 4+ Complex Analyzed from Ab Initio, Density Functional Theory, And the Classical Spring Network Model

Pinsook, Udomsilp, Scheicher, Ralph H., Ahuja, Rajeev, Hannongbua, Supot

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 298 KB

english, 2008

74

Quantum-chemical investigations on the interaction of alkaline-earth-metal ions with macrocyclic compounds

Hannongbua, Supot V., Rode, Bernd M.

Journal:

Inorganic Chemistry

Year:

1985

Language:

english

File:

PDF, 497 KB

english, 1985

75

Molecular Dynamic and Free Energy Studies of Primary Resistance Mutations in HIV-1 Protease−Ritonavir Complexes

Aruksakunwong, Ornjira, Wolschann, Peter, Hannongbua, Supot, Sompornpisut, Pornthep

Journal:

Journal of Chemical Information and Modeling

Year:

2006

Language:

english

File:

PDF, 471 KB

english, 2006

76

Solvation Structure and Dynamics of Ammonium (NH 4+ ) in Liquid Ammonia Studied by HF/MM and B3LYP/MM Molecular Dynamics Simulations

Tongraar, Anan, Hannongbua, Supot

Journal:

Journal of Physical Chemistry B

Year:

2008

Language:

english

File:

PDF, 298 KB

english, 2008

77

Ab initio study of the hydration of the glycine zwitterion

Kokpol, Sirirat U., Doungdee, Prayong B., Hannongbua, Supot V., Rode, Bernd M., Limtrakul, Jamras P.

Journal:

Journal of the Chemical Society Faraday Transactions 2

Year:

1988

Language:

english

File:

PDF, 271 KB

english, 1988

78

Monte Carlo simulation of a cyclen molecule in water

Hannongbua, Supot V., Rode, Bernd M.

Journal:

Journal of the Chemical Society Faraday Transactions 2

Year:

1986

Language:

english

File:

PDF, 687 KB

english, 1986

79

Solvation of a macrocyclic compound in a water–ammonia mixture Monte Carlo simulations

Udomsub, Sareeyaporn, Hannongbua, Supot

Journal:

Journal of the Chemical Society Faraday Transactions

Year:

1997

Language:

english

File:

PDF, 430 KB

english, 1997

80

Solvation of lithium chloride in water–hydroxylamine mixtures: A theoretical investigation by means of Monte Carlo simulations

Suwannachot, Yuttana, Hannongbua, Supot, Rode, Bernd M.

Journal:

The Journal of Chemical Physics

Year:

1995

Language:

english

File:

PDF, 414 KB

english, 1995

81

The best structural data of liquid ammonia based on the pair approximation: First-principles Monte Carlo simulation

Hannongbua, Supot

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 625 KB

english, 2000

82

Zinc(II) in liquid ammonia: Intermolecular potential including three-body terms and Monte Carlo simulation

Hannongbua, Supot, Kerdcharoen, Teerakiat, Rode, Bernd M.

Journal:

The Journal of Chemical Physics

Year:

1992

Language:

english

File:

PDF, 628 KB

english, 1992

83

Litchi chinensis -derived terpenoid as anti-HIV-1 protease agent: structural design from molecular dynamics simulations

Nimmanpipug, Piyarat, Lee, Vannajan S., Wolschann, Peter, Hannongbua, Supot

Journal:

Molecular Simulation

Year:

2009

Language:

english

File:

PDF, 444 KB

english, 2009

84

Structural and Dynamical Properties of a Full-length HIV-1 Integrase: Molecular Dynamics Simulations

Wijitkosoom, Atchara, Tonmunphean, Somsak, Truong, Thanh N., Hannongbua, Supot

Journal:

Journal of Biomolecular Structure and Dynamics

Year:

2006

Language:

english

File:

PDF, 1.98 MB

english, 2006

85

High-Level QM/MM Calculations Support the Concerted Mechanism for Michael Addition and Covalent Complex Formation in Thymidylate Synthase

Kaiyawet, Nopporn, Lonsdale, Richard, Rungrotmongkol, Thanyada, Mulholland, Adrian J., Hannongbua, Supot

Journal:

Journal of Chemical Theory and Computation

Year:

2015

Language:

english

File:

PDF, 3.15 MB

english, 2015

86

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

Yotmanee, Pathumwadee, Rungrotmongkol, Thanyada, Wichapong, Kanin, Choi, Sy Bing, Wahab, Habibah A., Kungwan, Nawee, Hannongbua, Supot

Journal:

Journal of Molecular Graphics and Modelling

Year:

2015

Language:

english

File:

PDF, 758 KB

english, 2015

87

Solvation of 1,4,7,10-Tetraazacyclododecane in Aqueous Solution As Studied by the Monte Carlo Method

Hannongbua, Supot

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 686 KB

english, 1996

88

Model of saturated lithium ammonia as a single-component liquid metal

Pinsook, Udomsilp, Hannongbua, Supot

Journal:

The Journal of Chemical Physics

Year:

2006

Language:

english

File:

PDF, 81 KB

english, 2006

89

Molecular Dynamics Simulations of the Interaction of Beta Cyclodextrin with Lipid Bilayer

Khuntawee, Wasinee, Wolschann, Peter, Rungrotmongkol, Thanyada, Wong-Ekkabut, Jirasak, Hannongbua, Supot

Journal:

Journal of Chemical Information and Modeling

Year:

2015

Language:

english

File:

PDF, 3.46 MB

english, 2015

90

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

Rungnim, Chompoonut, Rungrotmongkol, Thanyada, Kungwan, Nawee, Hannongbua, Supot

Journal:

Journal of Biomolecular Structure and Dynamics

Year:

2015

Language:

english

File:

PDF, 1.68 MB

english, 2015

91

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

Phanich, Jiraphorn, Rungrotmongkol, Thanyada, Sindhikara, Daniel, Phongphanphanee, Saree, Yoshida, Norio, Hirata, Fumio, Kungwan, Nawee, Hannongbua, Supot

Journal:

Protein Science

Year:

2015

File:

PDF, 854 KB

2015

92

Computational Studies of Influenza A Virus at Three Important Targets: Hemagglutinin, Neuraminidase and M2 Protein

Rungrotmongkol, Thanyada, Yotmanee, Pathumwadee, Nunthaboot, Nadtanet, Hannongbua, Supot

Journal:

Current Pharmaceutical Design

Year:

2011

Language:

english

File:

PDF, 942 KB

english, 2011

93

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

Phanich, Jiraphorn, Rungrotmongkol, Thanyada, Sindhikara, Daniel, Phongphanphanee, Saree, Yoshida, Norio, Hirata, Fumio, Kungwan, Nawee, Hannongbua, Supot

Journal:

Protein Science

Year:

2015

Language:

english

File:

PDF, 854 KB

english, 2015

94

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

Rungnim, Chompoonut, Chanajaree, Rungroj, Rungrotmongkol, Thanyada, Hannongbua, Supot, Kungwan, Nawee, Wolschann, Peter, Karpfen, Alfred, Parasuk, Vudhichai

Journal:

Journal of Molecular Modeling

Year:

2016

Language:

english

File:

PDF, 1.32 MB

english, 2016

95

The Surface Curvature Effect of Single-Walled Carbon Nanotube on Its Cation-π Interaction with Monovalent Cations

Vongachariya, Arthit, Iamsamai, Chularat, Saengsawang, Oraphan, Rungrotmongkol, Thanyada, Dubas, Stephan T., Parasuk, Vudhichai, Hannongbua, Supot

Journal:

Journal of Computational and Theoretical Nanoscience

Year:

2012

Language:

english

File:

PDF, 1.17 MB

english, 2012

96

Understanding the Molecular Properties of Doxorubicin Filling Inside and Wrapping Outside Single-Walled Carbon Nanotubes

Sornmee, Purinchaya, Rungrotmongkol, Thanyada, Saengsawang, Oraphan, Arsawang, Uthumporn, Remsungnen, Tawun, Hannongbua, Supot

Journal:

Journal of Computational and Theoretical Nanoscience

Year:

2011

Language:

english

File:

PDF, 1.98 MB

english, 2011

97

Effects of Silver Nanoparticles on Hydrogen Peroxide Generation and Antioxidant Enzyme Responses in Rice

Thuesombat, Pakvirun, Hannongbua, Supot, Ekgasit, Sanong, Chadchawan, Supachitra

Journal:

Journal of Nanoscience and Nanotechnology

Year:

2016

Language:

english

File:

PDF, 3.84 MB

english, 2016

98

Catalytic cracking of polypropylene using aluminosilicate catalysts

Jiraroj, Duangkamon, Chaipurimat, Arisara, Kerdsa, Narumol, Hannongbua, Supot, Tungasmita, Duangamol Nuntasri

Journal:

Journal of Analytical and Applied Pyrolysis

Year:

2016

Language:

english

File:

PDF, 2.33 MB

english, 2016

99

Three-body Effects in Calcium(II)-ammonia Solutions: Molecular Dynamics Simulations

Sidhisoradej, Wiwat, Hannongbua, Supot, Ruffolo, David

Journal:

Zeitschrift für Naturforschung A

Year:

1998

Language:

english

File:

PDF, 7.00 MB

english, 1998

100

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

Phanich, Jiraphorn, Rungrotmongkol, Thanyada, Kungwan, Nawee, Hannongbua, Supot

Journal:

Journal of Computer-Aided Molecular Design

Year:

2016

Language:

english

File:

PDF, 1.27 MB

english, 2016