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51

A combined MD–ONIOM2 approach for 1H NMR chemical shift calculations including a polar solvent

Veeramol Vailikhit, Witcha Treesuwan, Supa Hannongbua

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2007

Language:

english

File:

PDF, 581 KB

english, 2007

52

Conformational analysis and electronic transition of carbazole-based oligomers as explained by density functional theory

Songwut Suramitr, Supa Hannongbua, Peter Wolschann

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2007

Language:

english

File:

PDF, 1.14 MB

english, 2007

53

Ab initio potential energy surface and molecular dynamics simulations for the determination of the diffusion coefficient of water in silicalite-1

C. Bussai, S. Hannongbua, S. Fritzsche, R. Haberlandt

Journal:

Chemical Physics Letters

Year:

2002

Language:

english

File:

PDF, 183 KB

english, 2002

54

Ab initio study of collisions between Li and C60

Thammarat Aree, Supot Hannongbua

Journal:

Chemical Physics Letters

Year:

1997

Language:

english

File:

PDF, 250 KB

english, 1997

55

Charge transfer, polarizability and stability of Li–C60 complexes

Thammarat Aree, Teerakiat Kerdcharoen, Supot Hannongbua

Journal:

Chemical Physics Letters

Year:

1998

Language:

english

File:

PDF, 1.42 MB

english, 1998

56

On the solvation of lithium ions in liquid ammonia: Monte Carlo simulations with a three-body potential

Supot Hannongbua

Journal:

Chemical Physics Letters

Year:

1998

Language:

english

File:

PDF, 409 KB

english, 1998

57

Ab initio study of ion–ammonia complexes: geometry and many-body interactions

Teerakiat Kerdcharoen, Supot Hannongbua

Journal:

Chemical Physics Letters

Year:

1999

Language:

english

File:

PDF, 212 KB

english, 1999

58

Conformational analysis of Be(II) and Mg(II) complexes of N-acetyl alanine methyl ester

Sirirat Kokpol, Supot Hannongbua, Wutichai Yentongchai, B.M. Rode

Journal:

Inorganica Chimica Acta

Year:

1989

Language:

english

File:

PDF, 385 KB

english, 1989

59

Cation binding effect on hydrogen bonded dimer of imidazole and water

Jumras P. Limtrakul, Supot V. Hannongbua, Sirirat U. Kokpol, Bernd M. Rode

Journal:

Inorganica Chimica Acta

Year:

1987

Language:

english

File:

PDF, 269 KB

english, 1987

60

Investigation of metal ions induced conformational changes in N-acetyl alanine methyl ester

Sirirat U. Kokpol, Supot V. Hannongbua, Bernd-Michael Rode, Jumras Limtrakul

Journal:

Inorganica Chimica Acta

Year:

1986

Language:

english

File:

PDF, 304 KB

english, 1986

61

Quantum chemical calculations on structure and bonding of macrocyclic complexes of Li(I) and Na(I)

Bernd M. Rode, Supot V. Hannongbua

Journal:

Inorganica Chimica Acta

Year:

1985

Language:

english

File:

PDF, 557 KB

english, 1985

62

Molecular dynamics simulations of a potassium ion and an iodide ion in liquid ammonia

A. Tongraar, S. Hannongbua, B.M. Rode

Journal:

Chemical Physics

Year:

1997

Language:

english

File:

PDF, 842 KB

english, 1997

63

On the diffusion of water in silicalite-1: MD simulations using ab initio fitted potential and PFG NMR measurements

C. Bussai, S. Vasenkov, H. Liu, W. Böhlmann, S. Fritzsche, S. Hannongbua, R. Haberlandt, J. Kärger

Journal:

Applied Catalysis A: General

Year:

2002

Language:

english

File:

PDF, 132 KB

english, 2002

64

Three-dimensional quantitative structure–activity relationships study on HIV-1 reverse transcriptase inhibitors in the class of dipyridodiazepinone derivatives, using comparative molecular field analysis

Pornpan Pungpo, Supa Hannongbua

Journal:

Journal of Molecular Graphics and Modelling

Year:

2000

Language:

english

File:

PDF, 3.81 MB

english, 2000

65

Binding energy analysis for wild-type and Y181C mutant HIV-1 RT/8-Cl TIBO complex structures: Quantum chemical calculations based on the ONIOM method

Suwipa Saen-oon, Mayuso Kuno, Supa Hannongbua

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

2005

Language:

english

File:

PDF, 603 KB

english, 2005

66

Understanding of known drug-target interactions in the catalytic pocket of neuraminidase subtype N1

Maturos Malaisree, Thanyada Rungrotmongkol, Panita Decha, Pathumwadee Intharathep, Ornjira Aruksakunwong, Supot Hannongbua

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

2008

Language:

english

File:

PDF, 487 KB

english, 2008

67

Substrate induced structural and dynamics changes in human phosphomevalonate kinase and implications for mechanism

Andrew L. Olson, Huili Yao, Timothy J. Herdendorf, Henry M. Miziorko, Supa Hannongbua, Patchareenart Saparpakorn, Sheng Cai, Daniel S. Sem

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

2009

Language:

english

File:

PDF, 764 KB

english, 2009

68

Comparative Molecular Field Analysis of HIV-1 Reverse Transcriptase Inhibitors in the Class of 1[(2-Hydroxyethoxy)-methyl]-6-(phenylthio)thymine

Supa Hannongbua, Luckhana Lawtrakul, Christoph A. Sotriffer, Bernd M. Rode

Journal:

Molecular Informatics

Year:

1996

Language:

english

File:

PDF, 480 KB

english, 1996

69

Structure-activity correlation study of HIV-1 inhibitors: Electronic and molecular parameters

Supa Hannongbua, Luckhana Lawtrakul, Jumras Limtrakul

Journal:

Journal of Computer-Aided Molecular Design

Year:

1996

Language:

english

File:

PDF, 566 KB

english, 1996

70

Quantum pharmacological studies on antimalarial drugs

Bernd M. Rode, Michael G. Schwendinger, Sirirat U. Kokpol, Supot V. Hannongbua, Supa Polman

Journal:

Monatshefte für Chemie - Chemical Monthly

Year:

1989

Language:

english

File:

PDF, 455 KB

english, 1989

71

The influence of Na+on neighbouring hydrogen bonds of aliphatic amino acid

Sirirat U. Kokpol, Supot V. Hannongbua, Jamras P. Limtrakul

Journal:

Monatshefte für Chemie - Chemical Monthly

Year:

1989

Language:

english

File:

PDF, 413 KB

english, 1989

72

Molecular Calculations on the Conformation of the HIV-1 Reverse Transcriptase Inhibitor 1-((2-Hydroxyethoxy)methyl)-6-(phenylthio)thymine (HEPT)

Luckhana Lawtrakul, Supa Hannongbua, Anton Beyer, Peter Wolschann

Journal:

Monatshefte für Chemie - Chemical Monthly

Year:

1999

Language:

english

File:

PDF, 331 KB

english, 1999

73

Understanding on absorption and fluorescence electronic transitions of carbazole-based conducting polymers: TD-DFT approaches

Songwut Suramitr, Wichanee Meeto, Peter Wolschann, Supa Hannongbua

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2010

Language:

english

File:

PDF, 594 KB

english, 2010

74

Quantitative Structural Rearrangement of HIV-1 Reverse Transcriptase on Binding to Non-Nucleoside Inhibitors

Luckhana Lawtrakul, Anton Beyer, Supa Hannongbua, Peter Wolschann

Journal:

Monatshefte für Chemie - Chemical Monthly

Year:

2004

Language:

english

File:

PDF, 322 KB

english, 2004

75

Systematic Investigation of Non-Nucleoside Inhibitors of HIV-1 Reverse Transcriptase (NNRTIs)

Anton Beyer, Luckhana Lawtrakul, Supa Hannongbua, Peter Wolschann

Journal:

Monatshefte für Chemie - Chemical Monthly

Year:

2004

Language:

english

File:

PDF, 291 KB

english, 2004

76

Molecular Dynamics Study on the Unbinding ofHBY 097in the K103N MutantRT

Luckhana Lawtrakul, Supa Hannongbua

Journal:

Monatshefte für Chemie - Chemical Monthly

Year:

2007

Language:

english

File:

PDF, 359 KB

english, 2007

77

CoMFA and CoMSIA studies on a new series of xanthone derivatives against the oral human epidermoid carcinoma (KB) cancer cell line

Ketthip Suphavanich, Phornphimon Maitarad, Supa Hannongbua, Pichit Sudta, Sunit Suksamrarn, Yuthana Tantirungrotechai, Jumras Limtrakul

Journal:

Monatshefte für Chemie - Chemical Monthly

Year:

2009

Language:

english

File:

PDF, 371 KB

english, 2009

78

Use of 3D QSAR to investigate the mode of binding of pyrazinones to HIV-1 RT

Patchreenart Saparpakorn, Ratsupa Thammaporn, Supa Hannongbua

Journal:

Monatshefte für Chemie - Chemical Monthly

Year:

2009

Language:

english

File:

PDF, 401 KB

english, 2009

79

Probing the structural requirements for antitubercular activity of scalarane derivatives using 2D-QSAR and CoMFA approaches

Suriyan Thengyai, Phornphimol Maitarat, Supa Hannongbua, Khanit Suwanborirux, Anuchit Plubrukarn

Journal:

Monatshefte für Chemie - Chemical Monthly

Year:

2010

Language:

english

File:

PDF, 354 KB

english, 2010

80

Molecular insights into human receptor binding to 2009 H1N1 influenza A hemagglutinin

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

Journal:

Monatshefte für Chemie - Chemical Monthly

Year:

2010

Language:

english

File:

PDF, 442 KB

english, 2010

81

Insight into crucial inhibitor–enzyme interaction of arylamides as novel direct inhibitors of the enoyl ACP reductase (InhA) fromMycobacterium tuberculosis: computer-aided molecular design

Auradee Punkvang, Patchreenart Saparpakorn, Supa Hannongbua, Peter Wolschann, Heinz Berner, Pornpan Pungpo

Journal:

Monatshefte für Chemie - Chemical Monthly

Year:

2010

Language:

english

File:

PDF, 921 KB

english, 2010

82

Exploring the molecular basis for selective cytotoxicity of lamellarins against human hormone-dependent T47D and hormone-independent MDA-MB-231 breast cancer cells

Poonsiri Thipnate, Montakarn Chittchang, Nopporn Thasana, Patchreenart Saparpakorn, Poonsakdi Ploypradith, Supa Hannongbua

Journal:

Monatshefte für Chemie - Chemical Monthly

Year:

2011

Language:

english

File:

PDF, 557 KB

english, 2011

83

Systematic investigation on the binding of GW420867X as HIV-1 reverse transcriptase inhibitor

Patchreenart Saparpakorn, Peter Wolschann, Alfred Karpfen, Pornpan Pungpo, Supa Hannongbua

Journal:

Monatshefte für Chemie - Chemical Monthly

Year:

2011

Language:

english

File:

PDF, 638 KB

english, 2011

84

Source of oseltamivir resistance in avian influenza H5N1 virus with the H274Y mutation

Maturos Malaisree, Thanyada Rungrotmongkol, Nadtanet Nunthaboot, Ornjira Aruksakunwong, Pathumwadee Intharathep, Panita Decha, Pornthep Sompornpisut, Supot Hannongbua

Journal:

Year:

2009

Language:

english

File:

PDF, 401 KB

english, 2009

85

Comment on “Cleavage mechanism of the H5N1 hemagglutinin by trypsin and furin” [Amino Acids 2008, January 31, Doi: 10.1007/s00726-007-0611-3]

T. Rungrotmongkol, P. Decha, M. Malaisree, P. Sompornpisut, S. Hannongbua

Journal:

Year:

2008

Language:

english

File:

PDF, 37 KB

english, 2008

86

Molecular prediction of oseltamivir efficiency against probable influenza A (H1N1-2009) mutants: molecular modeling approach

Thanyada Rungrotmongkol, Maturos Malaisree, Nadtanet Nunthaboot, Pornthep Sompornpisut, Supot Hannongbua

Journal:

Year:

2010

Language:

english

File:

PDF, 473 KB

english, 2010

87

Molecular-dynamics simulations of pyronine 6G and rhodamine 6G dimers in aqueous solution

Parawan Chuichay, Egor Vladimirov, Khatcharin Siriwong, Supot Hannongbua, Notker Rösch

Journal:

Journal of Molecular Modeling

Year:

2006

Language:

english

File:

PDF, 440 KB

english, 2006

88

Insight into the reaction mechanism ofcis,cis-muconate lactonizing enzymes: a DFT QM/MM study

Tuanjai Somboon, Matthew Paul Gleeson, Supa Hannongbua

Journal:

Journal of Molecular Modeling

Year:

2012

Language:

english

File:

PDF, 363 KB

english, 2012

89

In silico screening of epidermal growth factor receptor (EGFR) in the tyrosine kinase domain through a medicinal plant compound database

Orathai Sawatdichaikul, Supa Hannongbua, Chak Sangma, Peter Wolschann, Kiattawee Choowongkomon

Journal:

Journal of Molecular Modeling

Year:

2012

Language:

english

File:

PDF, 887 KB

english, 2012

90

Interactions between cycloguanil derivatives and wild type and resistance-associated mutantPlasmodium falciparumdihydrofolate reductases

Phornphimon Maitarad, Sumalee Kamchonwongpaisan, Jarunee Vanichtanankul, Tirayut Vilaivan, Yongyuth Yuthavong, Supa Hannongbua

Journal:

Journal of Computer-Aided Molecular Design

Year:

2009

Language:

english

File:

PDF, 587 KB

english, 2009

91

Monte Carlo simulations of a magnesium ion in liquid ammonia

Supot Hannongbua, Bernd M. Rode

Journal:

Chemical Physics

Year:

1992

Language:

english

File:

PDF, 543 KB

english, 1992

92

An alternative approach for ab initio fitted potentials: The n-pentane/silicalite-1 system

A. Loisruangsin, S. Fritzsche, S. Hannongbua

Journal:

Chemical Physics

Year:

2008

Language:

english

File:

PDF, 312 KB

english, 2008

93

Investigating the structural basis of arylamides to improve potency against M. tuberculosis strain through molecular dynamics simulations

Auradee Punkvang, Patchreenart Saparpakorn, Supa Hannongbua, Peter Wolschann, Anton Beyer, Pornpan Pungpo

Journal:

European Journal of Medicinal Chemistry

Year:

2010

Language:

english

File:

PDF, 1.49 MB

english, 2010

94

The hydration structure of 18-crown-6/K+ complex as studied by Monte Carlo simulation using ab initio fitted potential

Sriprajak Krongsuk, Teerakiat Kerdcharoen, Supot Hannongbua

Journal:

Journal of Molecular Graphics and Modelling

Year:

2006

Language:

english

File:

PDF, 458 KB

english, 2006

95

Structural and dynamical properties of different protonated states of mutant HIV-1 protease complexed with the saquinavir inhibitor studied by molecular dynamics simulations

Ornjira Aruksakunwong, Kitiyaporn Wittayanarakul, Pornthep Sompornpisut, Vannajan Sanghiran, Vudthichai Parasuk, Supot Hannongbua

Journal:

Journal of Molecular Graphics and Modelling

Year:

2006

Language:

english

File:

PDF, 1.21 MB

english, 2006

96

Effects of the CN and NH2 substitutions on the geometrical and optical properties of model vinylfluorenes, based on DFT calculations

Wichanee Meeto, Songwut Suramitr, Vladimír Lukeš, Peter Wolschann, Supa Hannongbua

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2010

Language:

english

File:

PDF, 634 KB

english, 2010

97

1H NMR chemical shifts of some DMSO-solvated amines using MD-ONIOM2

Veeramol Vailikhit, Wilhelm J. Holzschuh, Supa Hannongbua

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2010

Language:

english

File:

PDF, 404 KB

english, 2010

98

The structure of supercritical ammonia as studied by molecular dynamics simulations

M Kiselev, T Kerdcharoen, S Hannongbua, K Heinzinger

Journal:

Chemical Physics Letters

Year:

2000

Language:

english

File:

PDF, 85 KB

english, 2000

99

Macrocyclic effect and conformational analysis of the mixed-donor macrocycle 12-ane N2O2 by means of quantum chemical methods

Supot Hannongbua

Journal:

Inorganica Chimica Acta

Year:

1992

Language:

english

File:

PDF, 411 KB

english, 1992

100

The study of hydrophobic hydration in supercritical water–methanol mixtures

M Kiselev, S Noskov, Y Puhovski, T Kerdcharoen, S Hannongbua

Journal:

Journal of Molecular Graphics and Modelling

Year:

2001

Language:

english

File:

PDF, 152 KB

english, 2001

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